Information card for entry 1570171

Structure parameters

• Formula: C19 H19 Br O5
• Calculated formula: C19 H19 Br O5
• SMILES: Br[C@]12CCCC3=C1[C@@H](OC3=O)C[C@H]([C@]12C(=O)O[C@@H](C1)c1cocc1)C
• Title of publication: Enantioselective and collective total synthesis of pentacyclic 19-<i>nor</i>-clerodanes.
• Authors of publication: Zhang, Zhi-Mao; Zhang, Junliang; Cai, Quan
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 44
• Pages of publication: 12598 - 12605
• a: 6.748 ± 0.0007 Å
• b: 13.0022 ± 0.0013 Å
• c: 10.0405 ± 0.0011 Å
• α: 90°
• β: 96.872 ± 0.003°
• γ: 90°
• Cell volume: 874.61 ± 0.16 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No