Information card for entry 4028319

Structure parameters

• Formula: C21 H26 N2
• Calculated formula: C21 H26 N2
• SMILES: N1(CCC[C@@H]2[C@@H](C[C@H](C[C@@]12C#C)C)CC#N)Cc1ccccc1
• Title of publication: Syntheses of (+)-Complanadine A and Lycodine Derivatives by Regioselective [2 + 2 + 2] Cycloadditions
• Authors of publication: Changxia Yuan; Chih-Tsung Chang; Dionicio Siegel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5647 - 5668
• a: 10.7126 ± 0.0011 Å
• b: 12.2124 ± 0.0012 Å
• c: 13.293 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1739.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No