Information card for entry 4122507

Structure parameters

• Formula: C21 H32 O2
• Calculated formula: C21 H32 O2
• SMILES: O=C(OC)[C@@]1(CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H](CC1)C(=C)C3)C)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: 7.3343 ± 0.0002 Å
• b: 9.0194 ± 0.0003 Å
• c: 26.3328 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1741.94 ± 0.09 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: 0.0321
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No