Information card for entry 1543025

Structure parameters

• Formula: C19 H16 O4
• Calculated formula: C19 H16 O4
• SMILES: O1[C@@H]2[C@@H]3[C@@H]4[C@@]5([C@@H]([C@H]2O[C@H]3C2C(=CC(=O)C=C(C=C5)C4=2)C)C)C1=O
• Title of publication: Mannolides A-C with an Intact Diterpenoid Skeleton Providing Insights on the Biosynthesis of Antitumor Cephalotaxus Troponoids.
• Authors of publication: Ni, Gang; Zhang, Hua; Fan, Yao-Yue; Liu, Hong-Chun; Ding, Jian; Yue, Jian-Min
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1880 - 1883
• a: 13.4613 ± 0.0005 Å
• b: 9.1617 ± 0.0004 Å
• c: 23.4678 ± 0.0009 Å
• α: 90°
• β: 93.249 ± 0.002°
• γ: 90°
• Cell volume: 2889.6 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0379
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No