Crystallography Open Database

Information card for entry 2241896

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Coordinates	2241896.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2'-(4-Bromobenzoyl)-1'-(2-chlorophenyl)-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizin]-2-one
Formula	C27 H22 Br Cl N2 O2
Calculated formula	C27 H22 Br Cl N2 O2
SMILES	Brc1ccc(C(=O)[C@H]2[C@@]3(N4CCC[C@H]4[C@@H]2c2ccccc2Cl)C(=O)Nc2c3cccc2)cc1.Brc1ccc(C(=O)[C@@H]2[C@]3(N4CCC[C@@H]4[C@H]2c2ccccc2Cl)C(=O)Nc2c3cccc2)cc1
Title of publication	Crystal structures of 2'-benzoyl-1'-(4-methylphenyl)-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizin]-2-one and 2'-(4-bromobenzoyl)-1'-(2-chlorophenyl)-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizin]-2-one
Authors of publication	Chandrarekha, M.; Srinivasan, N.; Kottala Vijaya, P.; Siva, A.; Krishnakumar, R. V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	11
Pages of publication	1637 - 1641
a	10.728 ± 0.0004 Å
b	9.7793 ± 0.0004 Å
c	22.6746 ± 0.0009 Å
α	90°
β	98.972 ± 0.001°
γ	90°
Cell volume	2349.74 ± 0.16 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
187561 (current)	2016-10-26	cif/ Adding structures of 2241895, 2241896 via cif-deposit CGI script.	2241896.cif