Information card for entry 2233889

Structure parameters

• Chemical name: 10α-Hydroxy-13-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4,9-dimethyl- 3,8,15-trioxatetracyclo[10.3.0.0^2,4^.0^7,9^]pentadecan-14-one
• Formula: C26 H36 N2 O6
• Calculated formula: C26 H36 N2 O6
• SMILES: COc1ccc(N2CCN(CC2)C[C@@H]2C(=O)O[C@@H]3[C@H]4O[C@@]4(CC[C@H]4O[C@@]4([C@H](O)C[C@@H]23)C)C)cc1
• Title of publication: 10α-Hydroxy-13-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4,9-dimethyl-3,8,15-trioxatetracyclo[10.3.0.0^2,4^.0^7,9^]pentadecan-14-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: o715 - o716
• a: 8.077 ± 0.0007 Å
• b: 10.2667 ± 0.001 Å
• c: 28.937 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2399.6 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.1195
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes