Crystallography Open Database

Information card for entry 2225572

Preview

Coordinates	2225572.cif
Structure factors	2225572.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	1'-(2-Chlorophenyl)-5,6,5',6',7',7a'-hexahydro-1'<i>H</i>,1''<i>H</i>- dispiro[imidazo[2,1-<i>b</i>][1,3]thiazole-2,2'-pyrrolizine- 3'(2'<i>H</i>),3''-indole]-2'',3(2<i>H</i>,3''<i>H</i>)-dione
Formula	C24 H21 Cl N4 O2 S
Calculated formula	C24 H21 Cl N4 O2 S
SMILES	Clc1c([C@@H]2[C@]3(SC4=NCCN4C3=O)[C@@]3(N4[C@H]2CCC4)C(=O)Nc2c3cccc2)cccc1.Clc1c([C@H]2[C@@]3(SC4=NCCN4C3=O)[C@]3(N4[C@@H]2CCC4)C(=O)Nc2c3cccc2)cccc1
Title of publication	1'-(2-Chlorophenyl)-5,6,5',6',7',7a'-hexahydro-1'<i>H</i>,1''<i>H</i>-dispiro[imidazo[2,1-<i>b</i>][1,3]thiazole-2,2'-pyrrolizine-3'(2'<i>H</i>),3''-indole]-2'',3(2<i>H</i>,3''<i>H</i>)-dione
Authors of publication	Liao, Bo; Zheng, Aiting; Liu, Bin
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	4
Pages of publication	o852
a	8.6798 ± 0.0018 Å
b	11.078 ± 0.002 Å
c	11.372 ± 0.002 Å
α	78.984 ± 0.007°
β	81.867 ± 0.01°
γ	81.718 ± 0.011°
Cell volume	1054.8 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181176 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/55.	2225572.cif 2225572.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2225572.cif 2225572.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2225572.cif 2225572.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2225572.cif 2225572.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225572.cif 2225572.hkl
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2225572.cif 2225572.hkl
1157	2010-05-06	hkl/ Adding Fobs data for the recent IUCr deposition.	2225572.cif 2225572.hkl
1144	2010-05-03	cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition.	2225572.cif