Information card for entry 7159218

Structure parameters

• Formula: C20 H30 O3
• Calculated formula: C20 H30 O3
• SMILES: O1[C@@H]2[C@@]3([C@H]([C@@H]1O)CC[C@H]3[C@@H]1CC=C3[C@](C)(CC[C@H](O)C3)[C@H]1C2)C
• Title of publication: Synthesis of menarandroside A from dehydroepiandrosterone.
• Authors of publication: Offei, Samuel D.; Arman, Hadi D.; Yoshimoto, Francis K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 15
• Pages of publication: 3172 - 3176
• a: 7.5237 ± 0.0001 Å
• b: 22.9939 ± 0.0002 Å
• c: 9.7103 ± 0.0001 Å
• α: 90°
• β: 90.13 ± 0.001°
• γ: 90°
• Cell volume: 1679.87 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No