Information card for entry 2004316

Structure parameters

• Formula: C22 H29 N3
• Calculated formula: C22 H29 N3
• SMILES: N12[C@](CCC[C@@H]1[C@H]1C[C@@H](C2)[C@@H]2CCCCN2C1)(C#N)c1ccccc1
• Title of publication: 2-Cyano-2-phenylsparteine
• Authors of publication: Wolska, I.; Borowiak, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2716 - 2718
• a: 6.574 ± 0.001 Å
• b: 16.083 ± 0.003 Å
• c: 18.257 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1930.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0728
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.1229
• Weighted residual factors for significantly intense reflections: 0.1229
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No