Crystallography Open Database

Information card for entry 4506995

Preview

Coordinates	4506995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H41 Cl2 N O17 S
Calculated formula	C38 H41 Cl2 N O17 S
SMILES	Clc1c(OC)cc(OC)c2c1O[C@@]1(C(=CC(=O)C[C@H]1C)OC)C2=O.Clc1c(OC)cc(OC)c2c1O[C@]1(C2=O)C(=CC(=O)C[C@H]1C)OC.S1(=O)(=O)N=C(O)C=C(O1)C.O
Title of publication	Cocrystal Hydrate of an Antifungal Drug, Griseofulvin, with Promising Physicochemical Properties
Authors of publication	Aitipamula, Srinivasulu; Vangala, Venu R.; Chow, Pui Shan; Tan, Reginald B. H.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	5858
a	8.708 ± 0.0017 Å
b	19.666 ± 0.004 Å
c	11.532 ± 0.002 Å
α	90°
β	96.7 ± 0.03°
γ	90°
Cell volume	1961.4 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
179605 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/69.	4506995.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506995.cif
71919	2013-01-21	cif/ Adding structures of 4506995 via cif-deposit CGI script.	4506995.cif