Information card for entry 1512091

Structure parameters

• Chemical name: (2R*,3R*)-1-tert-butyl 3-methyl 2-(hydroxydiphenylmethyl)indoline- 1,3-dicarboxylate
• Formula: C28 H29 N O5
• Calculated formula: C28 H29 N O5
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(=O)OC)c2ccccc12.N1(C(=O)OC(C)(C)C)[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(=O)OC)c2ccccc12
• Title of publication: Electroreductive intermolecular coupling of 3-methoxycarbonylindoles with ketones.
• Authors of publication: Kise, Naoki; Sueyoshi, Akinori; Takeuchi, Shin-Ichirou; Sakurai, Toshihiko
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2746 - 2749
• a: 9.528 ± 0.006 Å
• b: 9.517 ± 0.005 Å
• c: 25.51 ± 0.012 Å
• α: 90°
• β: 94.72 ± 0.03°
• γ: 90°
• Cell volume: 2305 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0767
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No