Information card for entry 4124618

Structure parameters

• Formula: C21 H22 N2
• Calculated formula: C21 H22 N2
• SMILES: N#C[C@]1([C@H](Nc2c1cccc2)C1CCCCC1)c1ccccc1.N#C[C@@]1([C@@H](Nc2c1cccc2)C1CCCCC1)c1ccccc1
• Title of publication: Cation-Controlled Enantioselective and Diastereoselective Synthesis of Indolines: An Autoinductive Phase-Transfer Initiated 5-endo-trig Process.
• Authors of publication: Sharma, Krishna; Wolstenhulme, Jamie R.; Painter, Phillip P.; Yeo, David; Grande-Carmona, Francisca; Johnston, Craig P.; Tantillo, Dean J.; Smith, Martin D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 41
• Pages of publication: 13414 - 13424
• a: 14.8368 ± 0.0003 Å
• b: 9.9648 ± 0.0002 Å
• c: 11.2252 ± 0.0002 Å
• α: 90°
• β: 97.706 ± 0.0009°
• γ: 90°
• Cell volume: 1644.61 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No