Crystallography Open Database

Information card for entry 1544440

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Structure parameters

Chemical name	1-Benzyl-3'-[(1<i>H</i>-indol-3-yl)carbonyl]-1'-methyl-2-oxo-4'-(pyridin-3-yl)spiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile
Formula	C34 H27 N5 O2
Calculated formula	C34 H27 N5 O2
SMILES	c1ccncc1[C@@H]1CN([C@@]2([C@@]1(C#N)C(=O)c1c[nH]c3ccccc13)C(=O)N(c1ccccc21)Cc1ccccc1)C.c1ccncc1[C@H]1CN([C@]2([C@]1(C#N)C(=O)c1c[nH]c3ccccc13)C(=O)N(c1ccccc21)Cc1ccccc1)C
Title of publication	1-Benzyl-3'-[(1<i>H</i>-indol-3-yl)carbonyl]-1'-methyl-2-oxo-4'-(pyridin-3-yl)spiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile
Authors of publication	Seethalakshmi, P.; Palanivel, C.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	11
Pages of publication	x161686
a	14.7421 ± 0.0006 Å
b	17.5573 ± 0.0006 Å
c	21.4675 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5556.5 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
187751 (current)	2016-11-02	cif/ hkl/ Adding structures of 1544440 via cif-deposit CGI script.	1544440.cif 1544440.hkl