Crystallography Open Database

Information card for entry 4038041

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Structure parameters

Formula	C15 H11 F3 N2 O4 S
Calculated formula	C15 H11 F3 N2 O4 S
SMILES	S(=O)(=O)(Oc1nc2[nH]c(c(C(=O)C)c2c2c1cccc2)C)C(F)(F)F
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	7.4324 ± 0.0003 Å
b	14.3291 ± 0.0005 Å
c	15.9268 ± 0.0007 Å
α	108.01 ± 0.004°
β	94.612 ± 0.003°
γ	103.904 ± 0.003°
Cell volume	1543.68 ± 0.12 Å³
Cell temperature	100 ± 3 K
Ambient diffraction temperature	100 ± 3 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	4038041.cif
249157	2020-03-07	cif/ Adding structures of 4038041 via cif-deposit CGI script.	4038041.cif