Information card for entry 4031124

Structure parameters

• Formula: C15 H18 N2
• Calculated formula: C15 H18 N2
• SMILES: c1ccc([C@H]2CCCN2Cc2ccccc2)[nH]1
• Title of publication: Biomimetic Approach toward the Total Synthesis of rac-2-(Acylmethylene)pyrrolidine Alkaloids.
• Authors of publication: Shih, Yu-Chiao; Tsai, Pei-Hua; Hsu, Chia-Chun; Chang, Chih-Wei; Jhong, Yuandong; Chen, Yun-Chung; Chien, Tun-Cheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6669 - 6678
• a: 5.537 ± 0.003 Å
• b: 8.819 ± 0.005 Å
• c: 25.832 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1261.4 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1531
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No