Information card for entry 8105424

Structure parameters

• Formula: C32 H50 O3
• Calculated formula: C32 H50 O3
• SMILES: O=C[C@]12[C@H]([C@H](C)[C@@H](C)CC1)C1=CC[C@@H]3[C@]([C@]1(CC2)C)(C)CC[C@@H]1C(C)(C)[C@H](OC(=O)C)CC[C@@]31C
• Title of publication: The crystal structure of 4a-formyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-1-2-6a,6b,9,9,12a-heptamethylpicen-10-yl acetate, C32H50O3
• Authors of publication: Latolla, Nehemiah; Hosten, Eric C.; Hlangothi, Buyiswa G.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1213 - 1215
• a: 8.042 ± 0.0005 Å
• b: 11.7999 ± 0.0006 Å
• c: 30.1609 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2862.1 ± 0.3 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: 0.1027
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No