Information card for entry 2234527

Structure parameters

• Chemical name: 10α-Hydroxy-13-{[4-(2-hydroxyphenyl)piperazin-1-yl]methyl}-4,9-dimethyl- 3,8,15-trioxatetracyclo[10.3.0.0^2,4^.0^7,9^]pentadecan-14-one
• Formula: C25 H34 N2 O6
• Calculated formula: C25 H34 N2 O6
• SMILES: [C@@H]12[C@@H]3[C@](CC[C@@H]4[C@]([C@@H](C[C@H]1[C@@H](C(=O)O2)CN1CCN(CC1)c1ccccc1O)O)(C)O4)(C)O3
• Title of publication: 10α-Hydroxy-13-{[4-(2-hydroxyphenyl)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; El Ammari, Lahcen; Adil, Mina; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1309 - o1310
• a: 8.0978 ± 0.0002 Å
• b: 10.366 ± 0.0003 Å
• c: 28.8194 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2419.15 ± 0.11 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: 0.0407
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes