Information card for entry 4110000

Structure parameters

• Formula: C20 H31 N
• Calculated formula: C20 H31 N
• SMILES: C1CCC([C@H]2CC[C@]3([C@H]([C@]12C)CC=C(C3)C)CC#N)(C)C
• Title of publication: 16-Aza-ent-beyerane and 16-Aza-ent-trachylobane: Potent Mechanism-Based Inhibitors of Recombinantent-Kaurene Synthase from Arabidopsis thaliana
• Authors of publication: Arnab Roy; Frank G. Roberts; P. Ross Wilderman; Ke Zhou; Reuben J. Peters; Robert M. Coates
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12453 - 12460
• a: 7.903 ± 0.006 Å
• b: 9.454 ± 0.007 Å
• c: 11.846 ± 0.009 Å
• α: 90°
• β: 97.736 ± 0.012°
• γ: 90°
• Cell volume: 877 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No