issue contents

Journal logoIUCrDATA
ISSN: 2414-3146

January 2023 issue

Early view articles

Journal cover

inorganic compounds


link to html
The rock salt-type crystal structure of AgF was re-examined from a high-resolution, low-temperature single-crystal X-ray diffraction data set.

metal-organic compounds


link to html
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.

organic compounds


link to html
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.

link to html
In the crystal of the title hydrazide, the mol­ecules are linked into (001) sheets by N—H⋯N and N—H⋯O hydrogen bonds.

link to html
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].

link to html
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).

link to html
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.

link to html
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.

link to html
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.

link to html
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.

link to html
Aqua­tri­fluorido­boron and ethyl­ene carbonate form a 1:2 co-crystal with a C=O⋯H—O—H⋯O=C hydrogen-bonding motif.
Follow IUCrData
Sign up for e-alerts
Follow IUCrData on Twitter
Follow us on facebook
Sign up for RSS feeds