Information card for entry 7106850

Structure parameters

• Formula: C21 H27 N O3
• Calculated formula: C21 H27 N O3
• SMILES: N(C(=O)[C@@]12CCC(=O)C=C2[C@H](O)CCC1(C)C)[C@H](C)c1ccccc1
• Title of publication: Total syntheses of (Sp)-(+)- and (Rp)-(-)-spiniferin-1, a pair of unusual natural products with planar chirality
• Authors of publication: Yun-Shan Sun; Kai Ding; Wei-Sheng Tian
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10437
• a: 11.4805 ± 0.001 Å
• b: 11.8426 ± 0.001 Å
• c: 14.1986 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1930.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.113
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.701
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No