Crystallography Open Database

Information card for entry 2241777

Preview

Coordinates	2241777.cif
Structure factors	2241777.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	6'-(4-Methoxyphenyl)-6a'-nitro-6',6a',6b',7',9',11a'-hexahydro-2<i>H</i>-spiro[acenaphthylene-1,11'-chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazol]-2-one
Formula	C31 H24 N2 O5 S
Calculated formula	C31 H24 N2 O5 S
SMILES	C1(=O)c2cccc3cccc(c23)[C@@]21[C@@H]1c3ccccc3O[C@@H](c3ccc(cc3)OC)[C@@]1([C@H]1CSCN21)N(=O)=O.C1(=O)c2cccc3cccc(c23)[C@]21[C@H]1c3ccccc3O[C@H](c3ccc(cc3)OC)[C@]1([C@@H]1CSCN21)N(=O)=O
Title of publication	Crystal structures of two substituted thiazolidine derivatives
Authors of publication	Viswanathan, Vijayan; Rao, Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	8
Pages of publication	1126 - 1129
a	11.1123 ± 0.0005 Å
b	11.6373 ± 0.0002 Å
c	12.4095 ± 0.0003 Å
α	117.812 ± 0.001°
β	110.812 ± 0.001°
γ	95.468 ± 0.001°
Cell volume	1258.89 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
184532 (current)	2016-07-20	cif/ hkl/ Adding structures of 2241776, 2241777 via cif-deposit CGI script.	2241777.cif 2241777.hkl