Information card for entry 1512092

Structure parameters

• Chemical name: (2R*,3R*)-methyl 2-(1-hydroxycyclopentyl)-1-methylindoline-3-carboxylate
• Formula: C16 H21 N O3
• Calculated formula: C16 H21 N O3
• SMILES: N1(C)[C@@H](C2(O)CCCC2)[C@H](C(=O)OC)c2ccccc12.N1(C)[C@H](C2(O)CCCC2)[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: 10.696 ± 0.003 Å
• b: 15.927 ± 0.006 Å
• c: 17.75 ± 0.007 Å
• α: 90°
• β: 91.808 ± 0.014°
• γ: 90°
• Cell volume: 3022.3 ± 1.9 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: 0.0976
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No