Crystallography Open Database

Information card for entry 2202172

2202171 << 2202172 >> 2202173

Preview

No preview available: file is not found.

Coordinates	Coordinates are not available: file is not found.
Structure factors	2202172.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	4-[(2-Chloro-phenyl)-hydroxyimino-methyl] -1,5-dimethyl-2-phenyl-pyrazolidin-3-one
Formula	C18 H12 Cl3 N O3
Calculated formula	C18 H12 Cl3 N O3
SMILES	Clc1c(C2=NO[C@]3(C(=O)OCC3)[C@H]2c2ccc(Cl)cc2)c(Cl)ccc1.Clc1c(C2=NO[C@@]3(C(=O)OCC3)[C@@H]2c2ccc(Cl)cc2)c(Cl)ccc1
Title of publication	4-(4-Chlorophenyl)-3-(2,6-dichlorophenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one
Authors of publication	Li, Xiao-Fang; Feng, Ya-Qing; Xu, Mian
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	5
Pages of publication	o675 - o676
a	12.6 ± 0.006 Å
b	20.177 ± 0.009 Å
c	14.202 ± 0.006 Å
α	90°
β	104.768 ± 0.008°
γ	90°
Cell volume	3491 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1083
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.