3-Benzoyl-4-methyl-2-oxo-2H-chromen-7-yl acetate

Cao, Y.; Mai, W.; Yuan, J.

doi:10.1107/S2414314618000159

organic compounds

IUCrDATA

ISSN: 2414-3146

Volume 3| Part 1| January 2018| x180015

https://doi.org/10.1107/S2414314618000159

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3-Benzoyl-4-methyl-2-oxo-2H-chromen-7-yl acetate

Yi Cao,^a Wenpeng Mai ^a and Jinwei Yuan ^a ^*

^aSchool of Material and Chemical Engineering, Henan University of Engineering, Zhengzhou 451191, People's Republic of China
^*Correspondence e-mail: yuanjinweigs@126.com

Edited by W. T. A. Harrison, University of Aberdeen, Scotland (Received 2 January 2018; accepted 3 January 2018; online 9 January 2018)

In the title compound, C₁₉H₁₄O₅, the dihedral angle between the coumarin ring system (r.m.s. deviation = 0.026 Å) and the pendant benzoyl group is 81.91 (7)°. In the crystal, weak C—H⋯O interactions link the molecules into a three-dimensional network.

Keywords: crystal structure; 3-benzoyl coumarin.

CCDC reference: 1521449

Structure description

The coumarin nucleus occurs in many natural products (Yu et al., 2003 ) and it is also widely used in materials chemistry (Swanson et al., 2003 ). As part of our studies of 3-aroyl coumarins, we report here the synthesis and crystal structure of the title compound (Fig. 1).

Figure 1
The molecular structure showing 50% probability displacement ellipsoids

The C7—O1, C8—O2 and C18—O5 bond lengths are 1.216 (2), 1.208 (2) and 1.186 (2) Å, respectively. They are shorter than the standard C=O bond length [1.231 (2) Å; Gao et al., 2014 ]. The C14—O4 [1.393 (2) Å], C18—O4 [1.367 (2) Å], C12—O3 [1.378 (2) Å] and C8—O3 [1.370 (2) Å] bond lengths are obviously longer than the C=O bond length, indicating that they are single bonds. As expected, the coumarin ring is nearly planar (r.m.s. deviation = 0.026 Å) and subtends dihedral angles of 81.91 (7) and 65.35 (9)° with the benzoyl and acetate substituents, respectively.

In the crystal, weak C—H⋯O interactions (Table 1, Fig. 2) link the molecules into a three-dimensional network. Weak aromatic π–π stacking between inversion-related pairs of C11–C16 rings is also observed [centroid–centroid separation = 3.7482 (10), slippage = 0.98 Å].

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C2—H2⋯O2ⁱ	0.93	2.57	3.475 (3)	164
C4—H4⋯O3ⁱⁱ	0.93	2.56	3.361 (3)	144
C19—H19C⋯O3ⁱⁱⁱ	0.96	2.47	3.409 (2)	165
Symmetry codes: (i) $[-x+{\script{3\over 2}}, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (ii) -x+1, -y+1, -z+1; (iii) -x, -y, -z+1.

Figure 2
The crystal packing viewed down [100].

Synthesis and crystallization

A 25 ml Schlenk tube equipped with a magnetic stirring bar was charged with AgNO₃ (0.25 mmol, 42.5 mg), potassium persulfate (1.0 mmol, 270 mg), 4-methyl-2-oxo-2H-chromen-7-yl acetate (0.25 mmol, 54.5 mg), 2-oxo-2-phenylacetic acid (0.5 mmol, 75 mg), and 2 ml of CH₃CN/H₂O (v₁/v₂ = 1:1) was then added. The reaction mixture was heated in an oil bath at 90°C for 10 h (monitored by TLC). After completion of the reaction, the resulting solution was cooled to room temperature, and the solvent was removed with the aid of a rotary evaporator. The residue was purified by column chromatography on silica gel using ethylacetate/petroleum ether (1:4) as eluant to provide the desired product. Yellow blocks of (I) were recrystallized from trichloromethane solution, m.p. 114–115°C. ¹H NMR (CDCl₃) δ: 7.91 (dd, J_H—H = 8.0 Hz, J_H—H = 0.8 Hz, 2H), 7.71 (d, J_H—H = 8.7 Hz, 1H), 7.61 (td, J_H—H = 7.4 Hz, J_H—H = 1.2 Hz, 1H), 7.47 (t, J_H—H = 8.0 Hz, 2H), 7.18 (d, J_H—H = 2.2 Hz, 1H), 7.14 (dd, J_H—H = 8.7 Hz, J_H—H = 2.2 Hz, 1H), 2.35 (s, 3H), 2.33 (s, 3H). ¹³C NMR (CDCl₃) δ: 192.9 (C=O), 168.6, 158.4 (C=O), 153.7, 153.6, 149.7, 136.0, 134.3 (CH), 129.3 (CH), 129.0 (CH), 126.2 (CH), 125.3, 118.7 (CH), 117.4, 110.5 (CH), 21.1 (CH₃), 16.0 (CH₃). IR (KBr) ν (cm⁻¹): 3066, 2925, 1768, 1720, 1670, 1614, 1450, 1186. HR MS (ESI) m/z 323.0916 [M + H]⁺ (calculated for C₁₉H₁₅O₅⁺ 323.0914).

Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2.

Table 2
Experimental details

Crystal data
Chemical formula	C₁₉H₁₄O₅
M_r	322.30
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	291
a, b, c (Å)	9.1617 (2), 10.2307 (3), 16.8581 (5)
β (°)	92.812 (3)
V (Å³)	1578.20 (7)
Z	4
Radiation type	Cu Kα
μ (mm⁻¹)	0.82
Crystal size (mm)	0.25 × 0.2 × 0.18

Data collection
Diffractometer	Agilent Xcalibur, Eos, Gemini
Absorption correction	Multi-scan (CrysAlis PRO; Agilent, 2013 )
T_min, T_max	0.544, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	5738, 2817, 2327
R_int	0.037
(sin θ/λ)_max (Å⁻¹)	0.597

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.048, 0.138, 1.04
No. of reflections	2817
No. of parameters	220
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.26, −0.18
Computer programs: CrysAlis PRO (Agilent, 2013), SHELXS (Sheldrick, 2008 ), SHELlXL (Sheldrick, 2015 ) and OLEX2 (Dolomanov et al., 2009 ).

Structural data

CCDC reference: 1521449

Crystal structure: contains datablock I. DOI: https://doi.org/10.1107/S2414314618000159/hb4199sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2414314618000159/hb4199Isup2.hkl

Supporting information file. DOI: https://doi.org/10.1107/S2414314618000159/hb4199Isup3.cml

checkCIF report

Computing details top

Data collection: CrysAlis PRO (Agilent, 2013); cell refinement: CrysAlis PRO (Agilent, 2013); data reduction: CrysAlis PRO (Agilent, 2013); program(s) used to solve structure: SHELXS (Sheldrick, 2008); program(s) used to refine structure: SHELlXL (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

3-Benzoyl-4-methyl-2-oxo-2H-chromen-7-yl acetate top

Crystal data top

C₁₉H₁₄O₅	F(000) = 672
M_r = 322.30	D_x = 1.356 Mg m⁻³
Monoclinic, P2₁/n	Cu Kα radiation, λ = 1.54184 Å
a = 9.1617 (2) Å	Cell parameters from 2227 reflections
b = 10.2307 (3) Å	θ = 5.4–72.2°
c = 16.8581 (5) Å	µ = 0.82 mm⁻¹
β = 92.812 (3)°	T = 291 K
V = 1578.20 (7) Å³	Block, yellow
Z = 4	0.25 × 0.2 × 0.18 mm

Data collection top

Agilent Xcalibur, Eos, Gemini diffractometer	2817 independent reflections
Radiation source: Enhance (Cu) X-ray Source	2327 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.037
Detector resolution: 16.2312 pixels mm^-1	θ_max = 67.0°, θ_min = 5.1°
ω scans	h = −10→7
Absorption correction: multi-scan (CrysAlisPro; Agilent, 2013)	k = −12→12
T_min = 0.544, T_max = 1.000	l = −20→20
5738 measured reflections

Refinement top

Refinement on F²	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.048	w = 1/[σ²(F_o²) + (0.0713P)² + 0.2573P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.138	(Δ/σ)_max < 0.001
S = 1.04	Δρ_max = 0.26 e Å⁻³
2817 reflections	Δρ_min = −0.18 e Å⁻³
220 parameters	Extinction correction: SHELXL-2014/7 (Sheldrick 2014, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0398 (18)
Primary atom site location: structure-invariant direct methods

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
O1	0.42067 (18)	0.45664 (18)	0.79826 (9)	0.0787 (5)
O2	0.47734 (14)	0.30569 (16)	0.61932 (10)	0.0695 (5)
O3	0.24925 (13)	0.28252 (13)	0.57529 (8)	0.0549 (4)
O4	−0.23097 (14)	0.21970 (13)	0.46535 (8)	0.0549 (4)
O5	−0.2083 (2)	0.03492 (17)	0.53544 (11)	0.0900 (6)
C1	0.6308 (2)	0.6465 (2)	0.76609 (12)	0.0563 (5)
H1	0.6289	0.6163	0.8181	0.068*
C2	0.7325 (2)	0.7391 (2)	0.74621 (14)	0.0655 (6)
H2	0.7983	0.7717	0.7851	0.079*
C3	0.7372 (2)	0.7834 (2)	0.66899 (14)	0.0650 (6)
H3	0.8058	0.8458	0.6560	0.078*
C4	0.6407 (2)	0.7353 (2)	0.61166 (13)	0.0605 (5)
H4	0.6446	0.7646	0.5596	0.073*
C5	0.5374 (2)	0.64341 (18)	0.63057 (11)	0.0501 (5)
H5	0.4720	0.6115	0.5913	0.060*
C6	0.53109 (19)	0.59858 (17)	0.70822 (10)	0.0452 (4)
C7	0.4219 (2)	0.50110 (19)	0.73141 (11)	0.0505 (5)
C8	0.35343 (19)	0.34511 (19)	0.62240 (11)	0.0502 (5)
C9	0.30657 (19)	0.45207 (17)	0.67102 (10)	0.0459 (4)
C10	0.16730 (19)	0.49705 (16)	0.66636 (10)	0.0446 (4)
C11	0.06022 (18)	0.42967 (16)	0.61466 (10)	0.0418 (4)
C12	0.10533 (18)	0.32206 (16)	0.57183 (10)	0.0435 (4)
C13	0.0120 (2)	0.24892 (18)	0.52289 (11)	0.0482 (4)
H13	0.0457	0.1777	0.4948	0.058*
C14	−0.13290 (19)	0.28508 (17)	0.51713 (11)	0.0454 (4)
C15	−0.18368 (19)	0.39151 (18)	0.55818 (11)	0.0492 (5)
H15	−0.2819	0.4145	0.5534	0.059*
C16	−0.08818 (19)	0.46300 (18)	0.60608 (11)	0.0481 (5)
H16	−0.1225	0.5349	0.6333	0.058*
C17	0.1211 (2)	0.6136 (2)	0.71267 (12)	0.0598 (5)
H17A	0.0810	0.6787	0.6768	0.090*
H17B	0.2042	0.6490	0.7422	0.090*
H17C	0.0485	0.5878	0.7487	0.090*
C18	−0.2599 (2)	0.09088 (19)	0.47921 (12)	0.0528 (5)
C19	−0.3583 (3)	0.0359 (2)	0.41586 (14)	0.0674 (6)
H19A	−0.3360	0.0740	0.3658	0.101*
H19B	−0.4578	0.0551	0.4270	0.101*
H19C	−0.3451	−0.0571	0.4136	0.101*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O1	0.0800 (11)	0.0931 (13)	0.0617 (9)	−0.0215 (9)	−0.0092 (7)	0.0224 (8)
O2	0.0404 (8)	0.0679 (10)	0.0998 (11)	0.0070 (7)	−0.0007 (7)	−0.0154 (8)
O3	0.0417 (7)	0.0473 (8)	0.0755 (9)	0.0053 (5)	0.0001 (6)	−0.0161 (6)
O4	0.0555 (8)	0.0433 (7)	0.0641 (8)	−0.0033 (6)	−0.0143 (6)	0.0026 (6)
O5	0.1241 (16)	0.0584 (10)	0.0840 (11)	−0.0260 (10)	−0.0321 (10)	0.0174 (9)
C1	0.0539 (11)	0.0613 (13)	0.0530 (10)	0.0007 (9)	−0.0040 (8)	−0.0083 (9)
C2	0.0516 (11)	0.0637 (14)	0.0804 (14)	−0.0075 (10)	−0.0044 (10)	−0.0229 (11)
C3	0.0547 (12)	0.0505 (12)	0.0905 (16)	−0.0055 (9)	0.0108 (10)	−0.0049 (11)
C4	0.0622 (12)	0.0525 (12)	0.0673 (12)	0.0034 (9)	0.0084 (9)	0.0093 (10)
C5	0.0509 (10)	0.0444 (10)	0.0541 (10)	0.0033 (8)	−0.0057 (8)	−0.0002 (8)
C6	0.0441 (9)	0.0403 (9)	0.0506 (9)	0.0041 (7)	−0.0030 (7)	−0.0021 (7)
C7	0.0500 (10)	0.0494 (11)	0.0515 (10)	0.0017 (8)	−0.0034 (8)	0.0040 (8)
C8	0.0418 (10)	0.0437 (10)	0.0648 (11)	0.0008 (8)	0.0002 (8)	−0.0009 (8)
C9	0.0456 (9)	0.0401 (9)	0.0519 (10)	−0.0031 (7)	−0.0001 (7)	0.0032 (7)
C10	0.0506 (10)	0.0356 (9)	0.0474 (9)	0.0006 (7)	0.0005 (7)	0.0024 (7)
C11	0.0425 (9)	0.0348 (9)	0.0482 (9)	0.0016 (7)	0.0028 (7)	0.0034 (7)
C12	0.0405 (9)	0.0347 (9)	0.0551 (9)	0.0027 (7)	0.0019 (7)	0.0018 (7)
C13	0.0496 (10)	0.0366 (9)	0.0583 (10)	0.0020 (7)	0.0013 (8)	−0.0039 (8)
C14	0.0465 (9)	0.0382 (9)	0.0508 (9)	−0.0027 (7)	−0.0053 (7)	0.0061 (7)
C15	0.0419 (9)	0.0467 (10)	0.0585 (10)	0.0069 (8)	−0.0016 (7)	0.0044 (8)
C16	0.0470 (10)	0.0415 (10)	0.0558 (10)	0.0091 (8)	0.0013 (8)	−0.0025 (8)
C17	0.0626 (12)	0.0530 (12)	0.0625 (12)	0.0124 (9)	−0.0096 (9)	−0.0134 (9)
C18	0.0544 (11)	0.0425 (10)	0.0612 (11)	−0.0008 (8)	−0.0013 (8)	−0.0005 (9)
C19	0.0685 (14)	0.0523 (12)	0.0799 (14)	−0.0022 (10)	−0.0106 (11)	−0.0145 (11)

Geometric parameters (Å, º) top

O1—C7	1.216 (2)	C8—C9	1.445 (3)
O2—C8	1.208 (2)	C9—C10	1.355 (2)
O3—C8	1.370 (2)	C10—C11	1.454 (2)
O3—C12	1.378 (2)	C10—C17	1.497 (2)
O4—C14	1.393 (2)	C11—C12	1.390 (2)
O4—C18	1.367 (2)	C11—C16	1.402 (2)
O5—C18	1.186 (2)	C12—C13	1.379 (2)
C1—H1	0.9300	C13—H13	0.9300
C1—C2	1.381 (3)	C13—C14	1.377 (3)
C1—C6	1.392 (2)	C14—C15	1.383 (3)
C2—H2	0.9300	C15—H15	0.9300
C2—C3	1.381 (3)	C15—C16	1.372 (2)
C3—H3	0.9300	C16—H16	0.9300
C3—C4	1.369 (3)	C17—H17A	0.9600
C4—H4	0.9300	C17—H17B	0.9600
C4—C5	1.382 (3)	C17—H17C	0.9600
C5—H5	0.9300	C18—C19	1.475 (3)
C5—C6	1.391 (3)	C19—H19A	0.9600
C6—C7	1.479 (3)	C19—H19B	0.9600
C7—C9	1.516 (2)	C19—H19C	0.9600

C8—O3—C12	121.69 (14)	C12—C11—C16	116.77 (15)
C18—O4—C14	118.72 (14)	C16—C11—C10	124.67 (16)
C2—C1—H1	120.0	O3—C12—C11	121.25 (15)
C2—C1—C6	119.91 (19)	O3—C12—C13	115.48 (15)
C6—C1—H1	120.0	C13—C12—C11	123.27 (16)
C1—C2—H2	119.8	C12—C13—H13	121.2
C3—C2—C1	120.39 (19)	C14—C13—C12	117.64 (17)
C3—C2—H2	119.8	C14—C13—H13	121.2
C2—C3—H3	120.0	C13—C14—O4	120.35 (17)
C4—C3—C2	119.9 (2)	C13—C14—C15	121.53 (16)
C4—C3—H3	120.0	C15—C14—O4	117.99 (16)
C3—C4—H4	119.8	C14—C15—H15	120.2
C3—C4—C5	120.5 (2)	C16—C15—C14	119.59 (16)
C5—C4—H4	119.8	C16—C15—H15	120.2
C4—C5—H5	119.9	C11—C16—H16	119.4
C4—C5—C6	120.12 (18)	C15—C16—C11	121.20 (17)
C6—C5—H5	119.9	C15—C16—H16	119.4
C1—C6—C7	118.77 (17)	C10—C17—H17A	109.5
C5—C6—C1	119.16 (18)	C10—C17—H17B	109.5
C5—C6—C7	122.08 (16)	C10—C17—H17C	109.5
O1—C7—C6	122.32 (17)	H17A—C17—H17B	109.5
O1—C7—C9	117.43 (18)	H17A—C17—H17C	109.5
C6—C7—C9	120.25 (15)	H17B—C17—H17C	109.5
O2—C8—O3	116.64 (17)	O4—C18—C19	111.14 (17)
O2—C8—C9	125.67 (18)	O5—C18—O4	121.96 (18)
O3—C8—C9	117.69 (15)	O5—C18—C19	126.90 (19)
C8—C9—C7	114.50 (16)	C18—C19—H19A	109.5
C10—C9—C7	123.35 (17)	C18—C19—H19B	109.5
C10—C9—C8	121.97 (16)	C18—C19—H19C	109.5
C9—C10—C11	118.65 (16)	H19A—C19—H19B	109.5
C9—C10—C17	121.98 (16)	H19A—C19—H19C	109.5
C11—C10—C17	119.37 (15)	H19B—C19—H19C	109.5
C12—C11—C10	118.54 (15)

O1—C7—C9—C8	−94.8 (2)	C8—O3—C12—C13	−179.03 (16)
O1—C7—C9—C10	80.4 (3)	C8—C9—C10—C11	4.1 (3)
O2—C8—C9—C7	−10.1 (3)	C8—C9—C10—C17	−175.79 (17)
O2—C8—C9—C10	174.6 (2)	C9—C10—C11—C12	−0.3 (2)
O3—C8—C9—C7	170.11 (16)	C9—C10—C11—C16	177.90 (17)
O3—C8—C9—C10	−5.1 (3)	C10—C11—C12—O3	−2.7 (3)
O3—C12—C13—C14	−179.65 (16)	C10—C11—C12—C13	178.08 (16)
O4—C14—C15—C16	−176.12 (16)	C10—C11—C16—C15	−177.57 (16)
C1—C2—C3—C4	−0.1 (3)	C11—C12—C13—C14	−0.3 (3)
C1—C6—C7—O1	−3.7 (3)	C12—O3—C8—O2	−177.65 (17)
C1—C6—C7—C9	176.75 (17)	C12—O3—C8—C9	2.2 (3)
C2—C1—C6—C5	1.1 (3)	C12—C11—C16—C15	0.6 (3)
C2—C1—C6—C7	−179.06 (19)	C12—C13—C14—O4	176.41 (15)
C2—C3—C4—C5	0.6 (3)	C12—C13—C14—C15	0.6 (3)
C3—C4—C5—C6	−0.3 (3)	C13—C14—C15—C16	−0.2 (3)
C4—C5—C6—C1	−0.6 (3)	C14—O4—C18—O5	2.9 (3)
C4—C5—C6—C7	179.57 (18)	C14—O4—C18—C19	−176.37 (17)
C5—C6—C7—O1	176.2 (2)	C14—C15—C16—C11	−0.4 (3)
C5—C6—C7—C9	−3.4 (3)	C16—C11—C12—O3	179.04 (16)
C6—C1—C2—C3	−0.8 (3)	C16—C11—C12—C13	−0.2 (3)
C6—C7—C9—C8	84.8 (2)	C17—C10—C11—C12	179.68 (17)
C6—C7—C9—C10	−100.1 (2)	C17—C10—C11—C16	−2.2 (3)
C7—C9—C10—C11	−170.69 (15)	C18—O4—C14—C13	65.0 (2)
C7—C9—C10—C17	9.4 (3)	C18—O4—C14—C15	−118.98 (19)
C8—O3—C12—C11	1.6 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C2—H2···O2ⁱ	0.93	2.57	3.475 (3)	164
C4—H4···O3ⁱⁱ	0.93	2.56	3.361 (3)	144
C19—H19C···O3ⁱⁱⁱ	0.96	2.47	3.409 (2)	165

Symmetry codes: (i) −x+3/2, y+1/2, −z+3/2; (ii) −x+1, −y+1, −z+1; (iii) −x, −y, −z+1.

Funding information

We gratefully acknowledge the National Natural Science Foundation of China (No. 21302042).

References

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Volume 3| Part 1| January 2018| x180015

https://doi.org/10.1107/S2414314618000159

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organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

3-Benzoyl-4-methyl-2-oxo-2H-chromen-7-yl acetate

Structure description

Synthesis and crystallization

Refinement

Structural data

Funding information

References

organic compounds