Information card for entry 1502527

Structure parameters

• Common name: (S)-5-chloro-1-methyl-3-hydroxy-3-(1-methyl-1H-pyrrol-2-yl)-indolin-2-one
• Formula: C14 H13 Cl N2 O2
• Calculated formula: C14 H13 Cl N2 O2
• SMILES: Clc1cc2[C@](c3cccn3C)(C(=O)N(c2cc1)C)O
• Title of publication: Enantioselective and regioselective indium(III)-catalyzed addition of pyrroles to isatins.
• Authors of publication: Gutierrez, Elisa G.; Wong, Casey J.; Sahin, Aziza H.; Franz, Annaliese K.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5754 - 5757
• a: 5.296 ± 0.002 Å
• b: 12.43 ± 0.005 Å
• c: 20.001 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1316.7 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No