Information card for entry 2230497

Structure parameters

• Chemical name: 12-Anilinomethyl-9α-hydroxy-4,8-dimethyl-3,14- dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one
• Formula: C21 H27 N O4
• Calculated formula: C21 H27 N O4
• SMILES: O=C1O[C@@H]2[C@@H]([C@H]1CNc1ccccc1)C[C@H](O)/C(=C/CC[C@]1([C@H]2O1)C)C
• Title of publication: 12-Anilinomethyl-9α-hydroxy-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one
• Authors of publication: Moumou, Mohamed; Benharref, Ahmed; Berraho, Moha; Avignant, Daniel; Oudahmane, Abdelghani; Akssira, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1388 - o1389
• a: 11.1067 ± 0.0008 Å
• b: 11.9406 ± 0.0009 Å
• c: 14.693 ± 0.0011 Å
• α: 90°
• β: 106.315 ± 0.002°
• γ: 90°
• Cell volume: 1870.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes