Information card for entry 1503679

Structure parameters

• Formula: C20 H36 O4
• Calculated formula: C20 H36 O4
• SMILES: [C@@H]1(O)CCC([C@@H]2CC[C@]3(O[C@](C[C@@H]([C@@H]3[C@@]12C)O)(C=C)C)C)(C)C.O
• Title of publication: Antibacterial diterpenes from Plectranthus ernstii.
• Authors of publication: Stavri, Michael; Paton, Alan; Skelton, Brian W.; Gibbons, Simon
• Journal of publication: Journal of natural products
• Year of publication: 2009
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 1191 - 1194
• a: 6.8213 ± 0.0001 Å
• b: 12.964 ± 0.0001 Å
• c: 11.3897 ± 0.0001 Å
• α: 90°
• β: 104.69 ± 0.001°
• γ: 90°
• Cell volume: 974.283 ± 0.019 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0301
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No