Information card for entry 7159216

Structure parameters

• Formula: C20 H34 O4
• Calculated formula: C20 H34 O4
• SMILES: O[C@H]1C[C@@H]2[C@]3(CC[C@H](O)CC3=CC[C@H]2[C@H]2[C@]1([C@H](CC2)CO)C)C.O
• 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: 29.0654 ± 0.0011 Å
• b: 6.1584 ± 0.0001 Å
• c: 13.8163 ± 0.0005 Å
• α: 90°
• β: 129.016 ± 0.006°
• γ: 90°
• Cell volume: 1921.5 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No