1-(1-Benzyl-2,5-dimethyl-4-phenyl-1H-pyrrol-3-yl)ethanone

Louroubi, A.; Outouch, R.; Ait Ali, M.; Spannenberg, A.; El Firdoussi, L.

doi:10.1107/S2414314617008951

organic compounds

IUCrDATA

ISSN: 2414-3146

Volume 2| Part 6| June 2017| x170895

https://doi.org/10.1107/S2414314617008951

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1-(1-Benzyl-2,5-dimethyl-4-phenyl-1H-pyrrol-3-yl)ethanone

Abdelhadi Louroubi,^a Rachid Outouch,^a Mustapha Ait Ali,^a Anke Spannenberg ^b and Larbi El Firdoussi ^a ^*

^aEquipe de Chimie de Coordination et de Catalyse, Département de Chimie, Faculté des Sciences Semlalia, BP 2390, 40001 Marrakech, Morocco, and ^bLeibniz-Institut für Katalyse e. V. an der Universität Rostock, Albert-Einstein-Strasse 29a, 18059 Rostock, Germany
^*Correspondence e-mail: elfirdoussi@uca.ma

Edited by C. Rizzoli, Universita degli Studi di Parma, Italy (Received 3 June 2017; accepted 15 June 2017; online 20 June 2017)

In the title compound, C₂₁H₂₁NO, the dihedral angles between the planes of the phenyl and pyrrole rings are 47.04 (5) and 79.27 (3)°. In the crystal, centrosymmetrically related molecules are linked into dimers by pairs of C—H⋯O hydrogen bonds, forming rings of graph-set motif R₂²(16).

Keywords: crystal structure; natural catalyst; pyrrole derivative.

CCDC reference: 1556327

Structure description

Pyrrole derivatives, which are widespread in nature (Iwao et al., 2003 ), are of interest with respect to their versatility in organic synthetic procedures (Loudet & Burgess, 2007 ) and their biological and medicinal activities (Fan et al., 2008 ).

The molecular structure of 1-(1-benzyl-2,5-dimethyl-4-phenyl-1H-pyrrol-3-yl)ethanone is shown in Fig. 1. The dihedral angles between the planes of the pyrrole ring and the C8–C13 and C16–C21 phenyl rings are 47.04 (5) and 79.27 (3)°, respectively. The molecular conformation is enforced by an intramolecular hydrogen bond involving a methyl H atom and the carbonyl O atom (Table 1). In the crystal, molecules are linked through pairs of C—H⋯O hydrogen bonds to form R₂²(16) centrosymmetric dimers.

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C5—H5B⋯O1	0.98	2.38	3.0007 (17)	121
C10—H10⋯O1ⁱ	0.95	2.50	3.4114 (17)	161
Symmetry code: (i) -x+2, -y, -z.

Figure 1
The molecular structure of the title compound, with displacement ellipsoids drawn at the 30% probability level.

Synthesis and crystallization

The synthesis of the title compound was carried out by mixing acetylacetone (1.1 mmol), benzylamine (1.0 mmol), benzaldehyde (1.0 mmol) and nitroethane (1.3 mmol) in the presence of Ca₅(PO₄)₃OH (0.05 mmol) as a catalyst. The mixture was stirred at 333 K for 24 h. After extraction with ethyl acetate (3 × 25 ml), the organic layer was dried with Na₂SO₄ and the solvent was removed under reduced pressure. The product was obtained in 74% yield after silica-gel column chromatography using a mixture of n-hexane and ethyl acetate (94:6 v/v) as eluent. White crystals were obtained by slow evaporation of the solvent at room temperature (m.p. 364–365 K). ¹H NMR (DMSO): δ 1.77 (s, 3H), 1.94 (s, 3H), 2.36 (s, 3H), 5.19 (s, 2H), 6.98–7.38 (m, 10H). ¹³C NMR (DMSO): δ 9.99, 11.47, 30.64, 46.25, 120.79, 121.42, 125.73, 126.41, 127.16, 128.12, 128.77, 130.29, 133.52, 136.72, 137.33, 195.04.

Refinement

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

Table 2
Experimental details

Crystal data
Chemical formula	C₂₁H₂₁NO
M_r	303.39
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	150
a, b, c (Å)	10.7210 (2), 13.7039 (2), 11.5761 (2)
β (°)	107.0322 (6)
V (Å³)	1626.16 (5)
Z	4
Radiation type	Mo Kα
μ (mm⁻¹)	0.08
Crystal size (mm)	0.42 × 0.33 × 0.27

Data collection
Diffractometer	Bruker APEXII CCD
Absorption correction	Multi-scan (SADABS; Bruker, 2014 )
T_min, T_max	0.93, 0.98
No. of measured, independent and observed [I > 2σ(I)] reflections	31011, 3926, 3484
R_int	0.021
(sin θ/λ)_max (Å⁻¹)	0.661

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.038, 0.104, 1.04
No. of reflections	3926
No. of parameters	211
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.27, −0.22
Computer programs: APEX2 and SAINT (Bruker, 2013 ), SHELXS97 (Sheldrick, 2008 ), SHELXL2014 (Sheldrick, 2015 ), Mercury (Macrae et al., 2006 ) and publCIF (Westrip, 2010 ).

Structural data

CCDC reference: 1556327

Crystal structure: contains datablock I. DOI: https://doi.org/10.1107/S2414314617008951/rz4016sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2414314617008951/rz4016Isup2.hkl

Supporting information file. DOI: https://doi.org/10.1107/S2414314617008951/rz4016Isup3.cml

checkCIF report

Computing details top

Data collection: APEX2 (Bruker, 2014); cell refinement: SAINT (Bruker, 2013); data reduction: SAINT (Bruker, 2013); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: Mercury (Macrae et al., 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

1-(1-Benzyl-2,5-dimethyl-4-phenyl-1H-pyrrol-3-yl)ethanone top

Crystal data top

C₂₁H₂₁NO	F(000) = 648
M_r = 303.39	D_x = 1.239 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 10.7210 (2) Å	Cell parameters from 9842 reflections
b = 13.7039 (2) Å	θ = 2.5–30.5°
c = 11.5761 (2) Å	µ = 0.08 mm⁻¹
β = 107.0322 (6)°	T = 150 K
V = 1626.16 (5) Å³	Prism, colourless
Z = 4	0.42 × 0.33 × 0.27 mm

Data collection top

Bruker APEXII CCD diffractometer	3926 independent reflections
Radiation source: fine-focus sealed tube	3484 reflections with I > 2σ(I)
Detector resolution: 8.3333 pixels mm^-1	R_int = 0.021
φ and ω scans	θ_max = 28.0°, θ_min = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2014)	h = −14→14
T_min = 0.93, T_max = 0.98	k = −18→18
31011 measured reflections	l = −15→15

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.038	H-atom parameters constrained
wR(F²) = 0.104	w = 1/[σ²(F_o²) + (0.0521P)² + 0.4997P] where P = (F_o² + 2F_c²)/3
S = 1.04	(Δ/σ)_max < 0.001
3926 reflections	Δρ_max = 0.27 e Å⁻³
211 parameters	Δρ_min = −0.22 e Å⁻³

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
C1	0.69940 (10)	0.00933 (7)	0.28342 (9)	0.0226 (2)
C2	0.77764 (9)	0.04143 (7)	0.21445 (9)	0.0207 (2)
C3	0.88508 (9)	0.09425 (7)	0.29356 (9)	0.0203 (2)
C4	0.86945 (10)	0.09142 (7)	0.40726 (9)	0.0221 (2)
C5	0.57153 (11)	−0.04261 (8)	0.24566 (11)	0.0301 (2)
H5A	0.5842	−0.1110	0.2711	0.045*
H5B	0.5354	−0.0394	0.1576	0.045*
H5C	0.5110	−0.0115	0.2835	0.045*
C6	0.74045 (9)	0.03075 (7)	0.08261 (9)	0.0223 (2)
C7	0.77732 (11)	0.10944 (8)	0.00737 (9)	0.0271 (2)
H7A	0.8575	0.0906	−0.0112	0.041*
H7B	0.7916	0.1710	0.0525	0.041*
H7C	0.7068	0.1178	−0.0680	0.041*
C8	0.99949 (9)	0.13556 (7)	0.26504 (8)	0.0214 (2)
C9	1.06614 (10)	0.08215 (8)	0.19876 (9)	0.0265 (2)
H9	1.0369	0.0184	0.1715	0.032*
C10	1.17418 (11)	0.12067 (9)	0.17224 (11)	0.0333 (3)
H10	1.2177	0.0838	0.1263	0.040*
C11	1.21862 (11)	0.21310 (10)	0.21292 (11)	0.0353 (3)
H11	1.2924	0.2397	0.1945	0.042*
C12	1.15563 (11)	0.26646 (9)	0.28026 (11)	0.0322 (2)
H12	1.1871	0.3293	0.3094	0.039*
C13	1.04641 (10)	0.22844 (8)	0.30547 (10)	0.0260 (2)
H13	1.0029	0.2661	0.3508	0.031*
C14	0.95716 (11)	0.12583 (8)	0.52522 (9)	0.0271 (2)
H14A	1.0417	0.1445	0.5154	0.041*
H14B	0.9697	0.0733	0.5849	0.041*
H14C	0.9178	0.1823	0.5529	0.041*
C15	0.70566 (11)	0.02234 (8)	0.50245 (9)	0.0268 (2)
H15A	0.7778	−0.0018	0.5712	0.032*
H15B	0.6384	−0.0294	0.4805	0.032*
C16	0.64695 (10)	0.11232 (7)	0.54209 (9)	0.0231 (2)
C17	0.69601 (10)	0.14761 (8)	0.65922 (9)	0.0252 (2)
H17	0.7676	0.1155	0.7143	0.030*
C18	0.64164 (11)	0.22944 (8)	0.69680 (10)	0.0274 (2)
H18	0.6760	0.2528	0.7771	0.033*
C19	0.53749 (11)	0.27678 (8)	0.61709 (10)	0.0284 (2)
H19	0.5005	0.3329	0.6424	0.034*
C20	0.48743 (11)	0.24209 (8)	0.50021 (10)	0.0300 (2)
H20	0.4156	0.2742	0.4455	0.036*
C21	0.54191 (10)	0.16052 (8)	0.46281 (9)	0.0277 (2)
H21	0.5073	0.1373	0.3824	0.033*
N1	0.75568 (8)	0.04036 (6)	0.39956 (8)	0.02273 (19)
O1	0.67584 (8)	−0.03911 (6)	0.03179 (7)	0.03149 (19)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.0272 (5)	0.0185 (4)	0.0237 (5)	0.0001 (4)	0.0102 (4)	−0.0007 (4)
C2	0.0232 (5)	0.0183 (4)	0.0213 (5)	0.0004 (3)	0.0078 (4)	−0.0003 (3)
C3	0.0220 (4)	0.0186 (4)	0.0207 (4)	0.0017 (3)	0.0068 (4)	−0.0003 (3)
C4	0.0244 (5)	0.0208 (4)	0.0213 (5)	0.0031 (4)	0.0071 (4)	0.0004 (4)
C5	0.0317 (5)	0.0280 (5)	0.0343 (6)	−0.0083 (4)	0.0154 (4)	−0.0046 (4)
C6	0.0228 (4)	0.0230 (5)	0.0218 (5)	0.0008 (4)	0.0078 (4)	−0.0018 (4)
C7	0.0318 (5)	0.0291 (5)	0.0211 (5)	−0.0023 (4)	0.0088 (4)	0.0014 (4)
C8	0.0199 (4)	0.0237 (5)	0.0193 (4)	0.0011 (3)	0.0041 (3)	0.0015 (4)
C9	0.0257 (5)	0.0281 (5)	0.0264 (5)	0.0007 (4)	0.0086 (4)	−0.0028 (4)
C10	0.0268 (5)	0.0435 (6)	0.0326 (6)	0.0018 (5)	0.0136 (4)	−0.0035 (5)
C11	0.0236 (5)	0.0456 (7)	0.0378 (6)	−0.0066 (5)	0.0109 (5)	0.0019 (5)
C12	0.0271 (5)	0.0307 (6)	0.0360 (6)	−0.0067 (4)	0.0049 (4)	−0.0005 (4)
C13	0.0249 (5)	0.0252 (5)	0.0270 (5)	−0.0001 (4)	0.0062 (4)	−0.0023 (4)
C14	0.0294 (5)	0.0299 (5)	0.0207 (5)	0.0041 (4)	0.0052 (4)	−0.0015 (4)
C15	0.0365 (6)	0.0245 (5)	0.0240 (5)	0.0030 (4)	0.0162 (4)	0.0041 (4)
C16	0.0269 (5)	0.0232 (5)	0.0228 (5)	−0.0008 (4)	0.0129 (4)	0.0030 (4)
C17	0.0263 (5)	0.0282 (5)	0.0221 (5)	−0.0001 (4)	0.0089 (4)	0.0035 (4)
C18	0.0310 (5)	0.0290 (5)	0.0249 (5)	−0.0054 (4)	0.0124 (4)	−0.0035 (4)
C19	0.0296 (5)	0.0241 (5)	0.0358 (6)	−0.0012 (4)	0.0163 (4)	−0.0019 (4)
C20	0.0264 (5)	0.0305 (5)	0.0324 (5)	0.0026 (4)	0.0073 (4)	0.0031 (4)
C21	0.0300 (5)	0.0297 (5)	0.0227 (5)	−0.0008 (4)	0.0071 (4)	0.0001 (4)
N1	0.0277 (4)	0.0216 (4)	0.0212 (4)	0.0010 (3)	0.0109 (3)	0.0008 (3)
O1	0.0374 (4)	0.0303 (4)	0.0272 (4)	−0.0095 (3)	0.0100 (3)	−0.0083 (3)

Geometric parameters (Å, º) top

C1—N1	1.3701 (13)	C11—C12	1.3808 (17)
C1—C2	1.3881 (13)	C11—H11	0.9500
C1—C5	1.4920 (14)	C12—C13	1.3885 (15)
C2—C3	1.4393 (13)	C12—H12	0.9500
C2—C6	1.4674 (13)	C13—H13	0.9500
C3—C4	1.3752 (13)	C14—H14A	0.9800
C3—C8	1.4735 (13)	C14—H14B	0.9800
C4—N1	1.3861 (13)	C14—H14C	0.9800
C4—C14	1.4896 (14)	C15—N1	1.4634 (12)
C5—H5A	0.9800	C15—C16	1.5154 (14)
C5—H5B	0.9800	C15—H15A	0.9900
C5—H5C	0.9800	C15—H15B	0.9900
C6—O1	1.2262 (12)	C16—C17	1.3897 (14)
C6—C7	1.5098 (14)	C16—C21	1.3934 (15)
C7—H7A	0.9800	C17—C18	1.3912 (15)
C7—H7B	0.9800	C17—H17	0.9500
C7—H7C	0.9800	C18—C19	1.3840 (16)
C8—C13	1.3980 (14)	C18—H18	0.9500
C8—C9	1.3987 (14)	C19—C20	1.3854 (16)
C9—C10	1.3866 (15)	C19—H19	0.9500
C9—H9	0.9500	C20—C21	1.3878 (16)
C10—C11	1.3864 (18)	C20—H20	0.9500
C10—H10	0.9500	C21—H21	0.9500

N1—C1—C2	107.42 (9)	C11—C12—C13	120.13 (10)
N1—C1—C5	122.57 (9)	C11—C12—H12	119.9
C2—C1—C5	129.85 (9)	C13—C12—H12	119.9
C1—C2—C3	107.41 (8)	C12—C13—C8	120.94 (10)
C1—C2—C6	122.73 (9)	C12—C13—H13	119.5
C3—C2—C6	129.42 (9)	C8—C13—H13	119.5
C4—C3—C2	107.19 (9)	C4—C14—H14A	109.5
C4—C3—C8	124.62 (9)	C4—C14—H14B	109.5
C2—C3—C8	127.90 (9)	H14A—C14—H14B	109.5
C3—C4—N1	107.71 (9)	C4—C14—H14C	109.5
C3—C4—C14	130.33 (10)	H14A—C14—H14C	109.5
N1—C4—C14	121.74 (9)	H14B—C14—H14C	109.5
C1—C5—H5A	109.5	N1—C15—C16	113.13 (8)
C1—C5—H5B	109.5	N1—C15—H15A	109.0
H5A—C5—H5B	109.5	C16—C15—H15A	109.0
C1—C5—H5C	109.5	N1—C15—H15B	109.0
H5A—C5—H5C	109.5	C16—C15—H15B	109.0
H5B—C5—H5C	109.5	H15A—C15—H15B	107.8
O1—C6—C2	121.34 (9)	C17—C16—C21	118.66 (10)
O1—C6—C7	119.17 (9)	C17—C16—C15	120.43 (9)
C2—C6—C7	119.44 (9)	C21—C16—C15	120.90 (9)
C6—C7—H7A	109.5	C16—C17—C18	120.80 (10)
C6—C7—H7B	109.5	C16—C17—H17	119.6
H7A—C7—H7B	109.5	C18—C17—H17	119.6
C6—C7—H7C	109.5	C19—C18—C17	119.97 (10)
H7A—C7—H7C	109.5	C19—C18—H18	120.0
H7B—C7—H7C	109.5	C17—C18—H18	120.0
C13—C8—C9	117.94 (9)	C18—C19—C20	119.76 (10)
C13—C8—C3	121.08 (9)	C18—C19—H19	120.1
C9—C8—C3	120.96 (9)	C20—C19—H19	120.1
C10—C9—C8	121.08 (10)	C19—C20—C21	120.20 (10)
C10—C9—H9	119.5	C19—C20—H20	119.9
C8—C9—H9	119.5	C21—C20—H20	119.9
C11—C10—C9	119.93 (11)	C20—C21—C16	120.61 (10)
C11—C10—H10	120.0	C20—C21—H21	119.7
C9—C10—H10	120.0	C16—C21—H21	119.7
C12—C11—C10	119.95 (10)	C1—N1—C4	110.26 (8)
C12—C11—H11	120.0	C1—N1—C15	125.82 (9)
C10—C11—H11	120.0	C4—N1—C15	123.93 (9)

N1—C1—C2—C3	−0.20 (11)	C10—C11—C12—C13	−1.16 (18)
C5—C1—C2—C3	175.30 (10)	C11—C12—C13—C8	0.93 (17)
N1—C1—C2—C6	−173.26 (9)	C9—C8—C13—C12	0.15 (15)
C5—C1—C2—C6	2.24 (17)	C3—C8—C13—C12	178.85 (10)
C1—C2—C3—C4	0.73 (11)	N1—C15—C16—C17	−121.33 (10)
C6—C2—C3—C4	173.16 (10)	N1—C15—C16—C21	59.56 (13)
C1—C2—C3—C8	174.70 (9)	C21—C16—C17—C18	−0.06 (15)
C6—C2—C3—C8	−12.87 (17)	C15—C16—C17—C18	−179.19 (9)
C2—C3—C4—N1	−0.96 (11)	C16—C17—C18—C19	−0.07 (16)
C8—C3—C4—N1	−175.18 (9)	C17—C18—C19—C20	0.30 (16)
C2—C3—C4—C14	173.69 (10)	C18—C19—C20—C21	−0.39 (16)
C8—C3—C4—C14	−0.53 (17)	C19—C20—C21—C16	0.26 (17)
C1—C2—C6—O1	−32.75 (15)	C17—C16—C21—C20	−0.03 (15)
C3—C2—C6—O1	155.84 (10)	C15—C16—C21—C20	179.09 (10)
C1—C2—C6—C7	144.56 (10)	C2—C1—N1—C4	−0.41 (11)
C3—C2—C6—C7	−26.86 (15)	C5—C1—N1—C4	−176.30 (9)
C4—C3—C8—C13	−49.76 (14)	C2—C1—N1—C15	−179.82 (9)
C2—C3—C8—C13	137.25 (10)	C5—C1—N1—C15	4.28 (15)
C4—C3—C8—C9	128.90 (11)	C3—C4—N1—C1	0.87 (11)
C2—C3—C8—C9	−44.10 (15)	C14—C4—N1—C1	−174.33 (9)
C13—C8—C9—C10	−1.01 (15)	C3—C4—N1—C15	−179.70 (9)
C3—C8—C9—C10	−179.71 (10)	C14—C4—N1—C15	5.09 (14)
C8—C9—C10—C11	0.79 (17)	C16—C15—N1—C1	−106.93 (11)
C9—C10—C11—C12	0.31 (18)	C16—C15—N1—C4	73.73 (12)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C5—H5B···O1	0.98	2.38	3.0007 (17)	121
C10—H10···O1ⁱ	0.95	2.50	3.4114 (17)	161

Symmetry code: (i) −x+2, −y, −z.

References

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Volume 2| Part 6| June 2017| x170895

https://doi.org/10.1107/S2414314617008951

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

1-(1-Benzyl-2,5-di­methyl-4-phenyl-1H-pyrrol-3-yl)ethanone

Structure description

Synthesis and crystallization

Refinement

Structural data

References

organic compounds

1-(1-Benzyl-2,5-dimethyl-4-phenyl-1H-pyrrol-3-yl)ethanone