Information card for entry 1574043

Structure parameters

• Chemical name: orthorhombic
• Formula: C31 H48 O4
• Calculated formula: C31 H48 O4
• SMILES: O([C@@H]1C([C@H]2[C@@](C3=CC4=C([C@@H]([C@@H](CCCOC(=O)C)C)CC[C@]4([C@@H]3CC2)C)C)(CC1)C)(C)C)C(=O)C
• Title of publication: Biomimetic syntheses of kadcoccitane H and kadcotrione C methyl ester.
• Authors of publication: Dethe, Dattatraya H.; Siddiqui, Salman A.; Singha, Chirantan
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 6099 - 6103
• a: 7.5983 ± 0.0002 Å
• b: 14.6061 ± 0.0003 Å
• c: 25.287 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2806.39 ± 0.11 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0373
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No