Information card for entry 4122504

Structure parameters

• Chemical name: ECC-9-020-1
• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: O=C1C[C@]23CC[C@@H]4[C@@](CCC[C@]4([C@@H]2C[C@H]1C(=C)C3)C)(C(=O)OC)C
• Title of publication: A unified approach to ent-atisane diterpenes and related alkaloids: synthesis of (-)-methyl atisenoate, (-)-isoatisine, and the hetidine skeleton.
• Authors of publication: Cherney, Emily C.; Lopchuk, Justin M.; Green, Jason C.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 36
• Pages of publication: 12592 - 12595
• a: 7.3107 ± 0.0003 Å
• b: 9.0733 ± 0.0003 Å
• c: 26.4224 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1752.66 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.027
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No