Information card for entry 1549008

Structure parameters

• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: C1(=O)[C@H](CC2=C1[C@@H]([C@@]1([C@@](C2=O)([C@@H]([C@H]2C([C@H]2CC1)(C)C)O)C)C)O)C
• Title of publication: Structurally Diverse Diterpenoids from Sandwithia guyanensis
• Authors of publication: Remy, Simon; Olivon, Florent; Desrat, Sandy; Blanchard, Florent; Eparvier, Véronique; Leyssen, Pieter; Neyts, Johan; Roussi, Fanny; Touboul, David; Litaudon, Marc
• Journal of publication: Journal of Natural Products
• Year of publication: 2018
• a: 8.7269 ± 0.0004 Å
• b: 8.1173 ± 0.0005 Å
• c: 13.0392 ± 0.0009 Å
• α: 90°
• β: 94.329 ± 0.007°
• γ: 90°
• Cell volume: 921.05 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1217
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No