Crystallography Open Database

Information card for entry 2311631

Preview

Structure parameters

Formula	C18 H19.5 Cl N0.5 O7
Calculated formula	C18 H19.5 Cl N0.5 O7
SMILES	Clc1c2O[C@@]3(C(=CC(=O)C[C@H]3C)OC)C(=O)c2c(OC)cc1OC.N(=O)(=O)CC
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	8.6852 ± 0.0017 Å
b	15.047 ± 0.003 Å
c	27.605 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3607.6 ± 1.3 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	5
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	0.0581
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	2311631.cif
279947	2022-12-20	/cif/2: Fixing some Z values and formulae	2311631.cif
246065	2019-12-26	cif/ Adding structures of 2311629, 2311630, 2311631, 2311632 via cif-deposit CGI script.	2311631.cif