Crystallography Open Database

Information card for entry 7123813

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Structure parameters

Formula	C12 H13 N5 O
Calculated formula	C12 H13 N5 O
SMILES	N1C(=O)Cn2c(C[C@@H]1Cc1ccccc1)nnn2
Title of publication	The synthesis and solid state structure of (8S)-8-benzyl-8,9-dihydro-7H-tetrazolo[1,5-d][1,4] diazepin-6-one
Authors of publication	Abell, Andrew D.; May, Barnaby C. H.
Journal of publication	Chemical Communications
Year of publication	2001
Journal volume	20
Pages of publication	2080 - 2081
a	6.374 ± 0.002 Å
b	8.621 ± 0.003 Å
c	20.89 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1147.9 ± 0.7 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7123813.cif
216929	2019-07-10	cif/ Adding structures of 7123813 via cif-deposit CGI script.	7123813.cif