Crystallography Open Database

Information card for entry 4512903

Preview

Coordinates	4512903.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Clotrimazole-p-Coumaric acid
Chemical name	Clotrimazole-p-Coumaric acid
Formula	C31 H25 Cl N2 O3
Calculated formula	C31 H25 Cl N2 O3
SMILES	Clc1c(cccc1)C([n+]1c[nH]cc1)(c1ccccc1)c1ccccc1.C(=C\C(=O)[O-])/c1ccc(O)cc1
Title of publication	Soluble Salts and Cocrystals of Clotrimazole
Authors of publication	Mittapalli, Sudhir; Mannava, M. K. Chaitanya; Khandavilli, U. B. Rao; Allu, Suryanarayana; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	5
Pages of publication	2493
a	10.3536 ± 0.0013 Å
b	14.9452 ± 0.0014 Å
c	16.4976 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2552.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1953
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	0.829
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
171491 (current)	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4512903.cif
138067	2015-06-05	cif/ Updating files of 4512903 Original log message: Adding full bibliography for 4512903.cif.	4512903.cif
136223	2015-05-13	cif/ Adding structures of 4512903 via cif-deposit CGI script.	4512903.cif