Crystallography Open Database

Information card for entry 8103151

Preview

Coordinates	8103151.cif

Structure parameters

Formula	C11 H13 N O
Calculated formula	C11 H13 N O
SMILES	O=C(C)/C=C(Nc1ccccc1)/C
Title of publication	Crystal structure of (Z)-4-(phenylamino)pent-3-en-2-one, C11H13NO, at 200 K
Authors of publication	Richard Betz; Thomas Gerber
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	373
a	9.0532 ± 0.0003 Å
b	10.9311 ± 0.0003 Å
c	10.1107 ± 0.0003 Å
α	90°
β	107.171 ± 0.001°
γ	90°
Cell volume	955.97 ± 0.05 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8103151.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103151.cif
29131	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103151 via cif-deposit CGI script.	8103151.cif