Information card for entry 2239315

Structure parameters

• Chemical name: 9α-Hydroxy-12-{[4-(4-hydroxyphenyl)piperazin-1-yl]methyl}-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one
• Formula: C25 H34 N2 O5
• Calculated formula: C25 H34 N2 O5
• SMILES: O=C1O[C@H]2[C@H]([C@@H]1CN1CCN(CC1)c1ccc(cc1)O)C[C@@H](O)/C(=C/CC[C@@]1([C@@H]2O1)C)C
• Title of publication: 9α-Hydroxy-12-{[4-(4-hydroxyphenyl)piperazin-1-yl]methyl}-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: 5
• Pages of publication: o530 - o531
• a: 29.88 ± 0.005 Å
• b: 6.841 ± 0.005 Å
• c: 11.999 ± 0.005 Å
• α: 90°
• β: 102.307 ± 0.005°
• γ: 90°
• Cell volume: 2396 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes