Information card for entry 2239184

Structure parameters

• Chemical name: 12-{[4-(4-Bromophenyl)piperazin-1-yl]methyl}-9α-hydroxy-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one
• Formula: C25 H33 Br N2 O4
• Calculated formula: C25 H33 Br N2 O4
• SMILES: O=C1O[C@H]2[C@H]([C@@H]1CN1CCN(CC1)c1ccc(cc1)Br)C[C@@H](O)/C(=C/CC[C@@]1([C@@H]2O1)C)C
• Title of publication: 12-{[4-(4-Bromophenyl)piperazin-1-yl]methyl}-9α-hydroxy-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one
• Authors of publication: Loubidi, Mohamed; Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o497 - o498
• a: 9.679 ± 0.0004 Å
• b: 7.071 ± 0.0003 Å
• c: 17.3117 ± 0.0007 Å
• α: 90°
• β: 94.872 ± 0.002°
• γ: 90°
• Cell volume: 1180.54 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0757
• 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: Yes