Crystallography Open Database

Information card for entry 2311629

Preview

Coordinates	2311629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 Cl N O6
Calculated formula	C19 H20 Cl N O6
SMILES	Clc1c2O[C@@]3(C(=CC(=O)C[C@H]3C)OC)C(=O)c2c(OC)cc1OC.CC#N
Title of publication	Solvates of the antifungal drug griseofulvin: structural, thermochemical and conformational analysis.
Authors of publication	Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2014
Journal volume	70
Journal issue	Pt 1
Pages of publication	54 - 62
a	11.783 ± 0.002 Å
b	8.5387 ± 0.0017 Å
c	19.297 ± 0.004 Å
α	90°
β	96.03 ± 0.03°
γ	90°
Cell volume	1930.8 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
246065 (current)	2019-12-26	cif/ Adding structures of 2311629, 2311630, 2311631, 2311632 via cif-deposit CGI script.	2311629.cif