Information card for entry 2233752

Structure parameters

• Chemical name: 12-{[4-(2-Fluorophenyl)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 F N2 O4
• Calculated formula: C25 H33 F N2 O4
• SMILES: [C@H]12[C@H]3[C@@](CCC=C([C@H](C[C@@H]1[C@H](C(=O)O2)CN1CCN(CC1)c1ccccc1F)O)C)(C)O3
• Title of publication: 12-{[4-(2-Fluorophenyl)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: Moumou, Mohamed; Benharref, Ahmed; Daran, Jean Claude; Outouch, Rachid; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o741 - o742
• a: 14.583 ± 0.002 Å
• b: 6.3366 ± 0.0017 Å
• c: 24.697 ± 0.003 Å
• α: 90°
• β: 93.598 ± 0.014°
• γ: 90°
• Cell volume: 2277.7 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0743
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes