Information card for entry 2232388

Structure parameters

• Chemical name: 10αHydroxy-4,9-dimethyl-13-[(4-phenylpiperazin-1-yl)methyl]- 3,8,15-trioxatetracyclo[10.3.0.0^2,4^.0^7,9^]tetradecan-14-one
• Formula: C25 H34 N2 O5
• Calculated formula: C25 H34 N2 O5
• 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)c1ccccc1)O)(C)O4)(C)O3
• Title of publication: 10α-Hydroxy-4,9-dimethyl-13-[(4-phenylpiperazin-1-yl)methyl]-3,8,15-trioxatetracyclo[10.3.0.0^2,4^.0^7,9^]tetradecan-14-one
• Authors of publication: Moumou, Mohamed; Benharref, Ahmed; Oudahmane, Abdelghani; Elhakmaoui, Ahmed; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2981 - o2982
• a: 7.7666 ± 0.0005 Å
• b: 9.6059 ± 0.0008 Å
• c: 31.181 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2326.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes