Information card for entry 8106578

Structure parameters

• Formula: C20 H24 O4
• Calculated formula: C20 H24 O4
• SMILES: O1[C@@H](C)Cc2c(O)c3C(=O)C[C@H]4[C@]5([C@@H](CC[C@@]4(c3c(O)c12)C)C5)C
• Title of publication: Crystal structure of (16S)-12,16-epoxy-11,14-dihydroxy-17(15/16)-abeo-3a,18-cyclo-8,11,13-abietatrien-7-one, C20H24O4
• Authors of publication: Yousaf, Muhammad; Nur-e-Alam, Mohammad; Ghabbour, Hazem A.; Al-Oqai, Mai; Al-Rehaily, Adnan J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 483 - 484
• a: 8.3007 ± 0.0004 Å
• b: 12.0111 ± 0.0006 Å
• c: 17.0604 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1700.93 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1126
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No