Information card for entry 4124617

Structure parameters

• Formula: C21 H16 N2
• Calculated formula: C21 H16 N2
• SMILES: N#C[C@]1(c2ccccc2N[C@@H]1c1ccccc1)c1ccccc1.N#C[C@@]1(c2ccccc2N[C@H]1c1ccccc1)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: 7.9846 ± 0.0002 Å
• b: 9.7916 ± 0.0002 Å
• c: 10.3173 ± 0.0002 Å
• α: 94.732 ± 0.0011°
• β: 106.024 ± 0.0011°
• γ: 91.1402 ± 0.001°
• Cell volume: 771.88 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No