Information card for entry 4026767

Structure parameters

• Formula: C14 H21 N O
• Calculated formula: C14 H21 N O
• SMILES: [C@@H]12[C@@H](CC[C@]1(C(=CC[C@](C2)(C#N)C)C)O)C
• Title of publication: Synthesis of the Reported Structure of trans-Africanan-1α-ol
• Authors of publication: Douglass F. Taber; Sha Bai; Weiwei Tian
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9733 - 9737
• a: 9.0911 ± 0.0009 Å
• b: 9.0911 ± 0.0009 Å
• c: 31.405 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2595.6 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No