Crystallography Open Database

Information card for entry 4038042

Preview

Structure parameters

Formula	C14 H11 Br N4 O2
Calculated formula	C14 H11 Br N4 O2
SMILES	Brc1ccc(c2c([nH]c(c2C(=O)C)C)C(=O)N=N#N)cc1
Title of publication	2H-Azirine-2-carbonyl Azides: Preparation and Use as N-Heterocyclic Building Blocks.
Authors of publication	Funt, Liya D.; Krivolapova, Yulia V.; Khoroshilova, Olesya V.; Novikov, Mikhail Sergeevich; Khlebnikov, Alexander F.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	7.6228 ± 0.0001 Å
b	13.7609 ± 0.0001 Å
c	13.7806 ± 0.0001 Å
α	85.032 ± 0.001°
β	82.433 ± 0.001°
γ	80.693 ± 0.001°
Cell volume	1410.93 ± 0.02 Å³
Cell temperature	100 ± 3 K
Ambient diffraction temperature	100 ± 3 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038042.cif
249158	2020-03-07	cif/ Adding structures of 4038042 via cif-deposit CGI script.	4038042.cif