Crystallography Open Database

Information card for entry 1553075

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Structure parameters

Formula	C9 H9 N7 O
Calculated formula	C9 H9 N7 O
SMILES	O[C@@H]([C@@H](c1ccccc1)N=N#N)c1nnn[nH]1.O[C@H]([C@H](c1ccccc1)N=N#N)c1nnn[nH]1
Title of publication	Regio- and stereoselective synthesis of α-hydroxy-β-azido tetrazoles
Authors of publication	Quinodoz, Pierre; Lo, Cheikh; Kletskii, Mikhail; Burov, Oleg; Marrot, Jérôme; Couty, François
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	5
Pages of publication	492
a	9.9162 ± 0.0008 Å
b	14.8123 ± 0.0011 Å
c	7.3118 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1073.97 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553075.cif
233023	2019-11-23	cif/ Adding structures of 1553075 via cif-deposit CGI script.	1553075.cif