Information card for entry 4124616

Structure parameters

• Formula: C21 H16 N2
• Calculated formula: C21 H16 N2
• SMILES: 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: 9.5487 ± 0.0001 Å
• b: 11.6601 ± 0.0002 Å
• c: 14.4501 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1608.86 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0452
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No