Information card for entry 1502282

Structure parameters

• Formula: C21 H24 N0 O4 S
• Calculated formula: C21 H24 O4 S
• SMILES: S(C[C@@H]1[C@@H]2[C@@H](OC1=O)[C@@H]1[C@H](C(=O)C[C@@H]1C(=C)C[C@@H]2O)C)c1ccccc1
• Title of publication: Concise total synthesis of (-)-8-epigrosheimin.
• Authors of publication: Yang, Haishen; Gao, Yuzhe; Qiao, Xiaoxiao; Xie, Longguan; Xu, Xiaohua
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 3670 - 3673
• a: 9.144 ± 0.0018 Å
• b: 8.9795 ± 0.0018 Å
• c: 11.155 ± 0.002 Å
• α: 90°
• β: 91.71 ± 0.03°
• γ: 90°
• Cell volume: 915.5 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No