Crystallography Open Database

Information card for entry 8102411

Preview

Coordinates	8102411.cif

Structure parameters

Common name	Chloropropham
Chemical name	Isopropyl-N-(3-chlorophenyl)carbamate
Formula	C10 H12 Cl N O2
Calculated formula	C10 H12 Cl N O2
SMILES	Clc1cc(NC(=O)OC(C)C)ccc1
Title of publication	Crystal structure of isopropyl-N-(3-chlorophenyl)carbamate, C10H12ClNO2, Chloropropham
Authors of publication	Richard J. Staples; Julian A. Gingold
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	1
Pages of publication	121
a	20.935 ± 0.005 Å
b	13.964 ± 0.003 Å
c	22.386 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6544 ± 3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102411.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102411.cif
13150	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102411 via cif-deposit CGI script.	8102411.cif