Information card for entry 2239398

Structure parameters

• Chemical name: Methyl 3'-(2,5-dimethylbenzyl)-1'-methyl-2-oxo-4'-phenylspiro[indoline-3,2'-pyrrolidine]-3'-carboxylate chloroform monosolvate
• Formula: C30 H31 Cl3 N2 O3
• Calculated formula: C30 H31 Cl3 N2 O3
• SMILES: c1ccccc1[C@H]1CN([C@@]2(C(=O)Nc3ccccc23)[C@]1(Cc1cc(ccc1C)C)C(=O)OC)C.C(Cl)(Cl)Cl.c1ccccc1[C@@H]1CN([C@]2(C(=O)Nc3ccccc23)[C@@]1(Cc1cc(ccc1C)C)C(=O)OC)C.C(Cl)(Cl)Cl
• Title of publication: Methyl 3'-(2,5-dimethylbenzyl)-1'-methyl-2-oxo-4'-phenylspiro[indoline-3,2'-pyrrolidine]-3'-carboxylate chloroform monosolvate
• Authors of publication: Karthikeyan, S.; Narayanan, P.; Sethusankar, K.; Devaraj, Anthonisamy; Bakthadoss, Manickam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o377 - o378
• a: 12.9164 ± 0.0004 Å
• b: 17.6167 ± 0.0005 Å
• c: 12.4548 ± 0.0005 Å
• α: 90°
• β: 98.135 ± 0.002°
• γ: 90°
• Cell volume: 2805.5 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes