Information card for entry 4109999

Structure parameters

• Formula: C21 H32 O2
• Calculated formula: C21 H32 O2
• SMILES: C1CC[C@@]([C@H]2CC[C@@]34[C@H]([C@]12C)C[C@H]1[C@@](C3)([C@H]1C4)C)(C)C(=O)OC
• 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: 7.43 ± 0.002 Å
• b: 8.883 ± 0.002 Å
• c: 26.604 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1755.9 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No