Crystallography Open Database

Information card for entry 2311997

2311996 << 2311997 >> 2311998

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Structure parameters

Chemical name	13-Chloro-2-(2-chlorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.0^2,6^]tetradeca-1(10),11,13-trien-8-one
Formula	C17 H14 Cl2 N2 O2
Calculated formula	C17 H14 Cl2 N2 O2
SMILES	Clc1cc2C3(OCCN3CC(=O)Nc2cc1)c1ccccc1Cl
Title of publication	Crystal structure and pseudosymmetry analysis of the triclinic prodrug cloxazolam (Z' = 4).
Authors of publication	Garraza, María Soledad; Gimenez, María Emilia; Vega, Daniel Roberto; Baggio, Ricardo
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2019
Journal volume	75
Journal issue	Pt 7
Pages of publication	851 - 858
a	16.7989 ± 0.0006 Å
b	17.0054 ± 0.0007 Å
c	22.1341 ± 0.0007 Å
α	78.897 ± 0.002°
β	100.411 ± 0.004°
γ	90.042 ± 0.003°
Cell volume	6098.8 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	B -1
Hall space group symbol	-B 1
Residual factor for all reflections	0.1159
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311997.cif
246238	2019-12-27	cif/ Adding structures of 2311997 via cif-deposit CGI script.	2311997.cif