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January 2023 issue
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inorganic compounds
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The rock salt-type crystal structure of AgF was re-examined from a high-resolution, low-temperature single-crystal X-ray diffraction data set.
CCDC reference: 2235315
metal-organic compounds
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The crystal structure of the title compound was redetermined at 100 K in order to achieve improved structural data, especially with respect to the C—C distances and the hydrogen bonding.
CCDC reference: 2237568
organic compounds
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The crystal structure of brasixanthone B, a naturally occurring xanthone isolated from the stem bark of Calophyllum gracilentum, is reported. The molecule is characterized by a xanthone skeleton of three fused six-membered rings plus an additional fused pyrano ring and one 3-methylbut-2-enyl side chain.
CCDC reference: 2227328
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In the crystal of the title hydrazide, the molecules are linked into (001) sheets by N—H⋯N and N—H⋯O hydrogen bonds.
CCDC reference: 2210836
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The title tetralone derivative crystallizes in the Sohncke space group P21 and features one molecule in the asymmetric unit. In the crystal, molecules are hydrogen-bonded into infinite zigzag chains running parallel to [010].
CCDC reference: 2232401
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The structure of the title compound, reported from powder diffraction data and 15N NMR spectroscopy, is confirmed using low-temperature data from a twinned crystal. The tautomer in the solid state is alloxazine (1H-benzo[g]pteridine-2,4-dione) rather than isoalloxazine (10H-benzo[g]pteridine-2,4-dione).
CCDC reference: 2233313
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The organic cation in the title molecular salt is found with a gauche arrangement for the terminal C—C—C—Cl grouping, which DFT calculations show is the stable conformation relative to anti.
CCDC reference: 2234390
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The crystal and molecular structures of methyl 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1H-benzo[d]imidazole-7-carboxylate,obtained as a side product during the synthesis of the previously reported antitubercular agent N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1H-benzo[d]imidazole-4-carboxamide, are reported.
CCDC reference: 2235406
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The nearly planar molecule is centrosymmetric with two all-s-trans chains, the other two chains have an s-cis unit starting with the oxygen atoms. The chains are interdigitated.
CCDC reference: 2235881
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The imidazolidine ring is slightly ruffled while the attached phenyl rings are rotated well out of its mean plane. In the crystal, N—H⋯O hydrogen bonds form inversion dimers, which are connected into layers parallel to (101) by C—H⋯O hydrogen bonds. The layers are connected into a three-dimensional network by additional C—H⋯O hydrogen bonds and C—H⋯π(ring) interactions.
CCDC reference: 2235944
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Aquatrifluoridoboron and ethylene carbonate form a 1:2 co-crystal with a C=O⋯H—O—H⋯O=C hydrogen-bonding motif.
CCDC reference: 2237804