Information card for entry 8105584

Structure parameters

• Formula: C24 H27 F N2 O9 S
• Calculated formula: C24 H27 F N2 O9 S
• SMILES: [C@@H]1(C=C([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)NC(=S)N(C(=O)C)c1ccc(cc1)F
• Title of publication: Crystal structure of 4-(acetoxymethyl)-6-(3-acetyl-3-(4-fluorophenyl)thioureido)cyclohex-4-ene-1,2,3-triyl triacetate, C24H26FN2O9S
• Authors of publication: Liu, Jin-Qiang; Ji, Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 189 - 190
• a: 11.2301 ± 0.0012 Å
• b: 11.9074 ± 0.0013 Å
• c: 20.738 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2773.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No