Information card for entry 7157350

Structure parameters

• Formula: C25 H31 Br O4
• Calculated formula: C25 H31 Br O4
• Title of publication: Toward the total synthesis of grayanane diterpene mollanol A by a Prins [3 + 2] strategy.
• Authors of publication: Miao, Jianzhuang; Zheng, Yi-Xuan; Wang, Linna; Lu, Shi-Chao; Zhang, Shi-Peng; Gong, Ya-Ling; Xu, Shu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 1877 - 1880
• a: 6.7495 ± 0.0004 Å
• b: 24.3185 ± 0.0012 Å
• c: 14.4757 ± 0.0009 Å
• α: 90°
• β: 95.466 ± 0.003°
• γ: 90°
• Cell volume: 2365.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No