Information card for entry 4128518

Structure parameters

• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: OC(=O)[C@]1([C@@H]2[C@](C)([C@@H]3[C@H]4O[C@]5(C)[C@H](C4)C[C@@]3([C@@H](C2)O)C5)CCC1)C
• Title of publication: Cryptic and Stereospecific Hydroxylation, Oxidation, and Reduction in Platensimycin and Platencin Biosynthesis.
• Authors of publication: Dong, Liao-Bin; Zhang, Xiao; Rudolf, Jeffrey D.; Deng, Ming-Rong; Kalkreuter, Edward; Cepeda, Alexis J.; Renata, Hans; Shen, Ben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 9
• Pages of publication: 4043 - 4050
• a: 7.2283 ± 0.0002 Å
• b: 11.3241 ± 0.0003 Å
• c: 10.6872 ± 0.0003 Å
• α: 90°
• β: 92.941 ± 0.001°
• γ: 90°
• Cell volume: 873.64 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0436
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1397
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No