Information card for entry 4122506

Structure parameters

• Common name: ECC-10-164-1
• Formula: C20 H30 Cl N O2
• Calculated formula: C20 H30 Cl N O2
• SMILES: ClN1[C@H]2[C@@]34CCC[C@](C)([C@H]3CC[C@@]35[C@@H]2[C@H](O)[C@@H](C[C@@H]43)[C@](O)(C5)C)C1
• 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: 8.094 ± 0.0003 Å
• b: 12.9407 ± 0.0004 Å
• c: 16.7992 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1759.58 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No