Information card for entry 1544440

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 ų
• 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 Fobs: Yes