Information card for entry 1555858

Structure parameters

• Formula: C20 H15 N3
• Calculated formula: C20 H15 N3
• SMILES: n1cccc2c1[C@@]([C@H](N2)c1ccccc1)(C#N)c1ccccc1.n1cccc2c1[C@]([C@@H](N2)c1ccccc1)(C#N)c1ccccc1
• Title of publication: Enantioselective Synthesis of 4- and 6-Azaindolines by a Cation-Directed Cyclization.
• Authors of publication: Lamb, Alan D.; Davey, Peter D.; Driver, Russell W.; Thompson, Amber L.; Smith, Martin D.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5372 - 5375
• a: 11.6533 ± 0.0002 Å
• b: 10.6806 ± 0.0002 Å
• c: 13.6153 ± 0.0003 Å
• α: 90°
• β: 109.726 ± 0.0008°
• γ: 90°
• Cell volume: 1595.18 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.1132
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9395
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No