Information card for entry 2231773

Structure parameters

• Chemical name: 9-Hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14- dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one
• Formula: C19 H29 N O4
• Calculated formula: C19 H29 N O4
• SMILES: [C@@H]12[C@@](CCC=C([C@H](C[C@H]3[C@H]1OC(=O)[C@@H]3CN1CCCC1)O)C)(C)O2
• Title of publication: 9-Hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one
• Authors of publication: Moumou, Mohamed; Benharref, Ahmed; Avignant, Daniel; Oudahmane, Abdelghani; Akssira, Mohamed; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2226 - o2227
• a: 8.1389 ± 0.0006 Å
• b: 10.1788 ± 0.0007 Å
• c: 21.7669 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1803.3 ± 0.2 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: 0.1025
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes