Information card for entry 2231835

Structure parameters

• Chemical name: 9-Hydroxy-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo [9.3.0.0^2,4^]tetradec-7-en-13-one
• Formula: C20 H31 N O4
• Calculated formula: C20 H31 N O4
• SMILES: [C@H]12[C@H]3[C@@](CCC=C([C@H](C[C@@H]1[C@H](C(=O)O2)CN1CCCCC1)O)C)(C)O3
• Title of publication: 9-Hydroxy-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one
• Authors of publication: Moumou, Mohamed; Benharref, Ahmed; Daran, Jean-Claude; Elhakmaoui, Ahmed; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2768 - o2769
• a: 11.839 ± 0.0006 Å
• b: 6.7053 ± 0.0003 Å
• c: 12.0875 ± 0.0006 Å
• α: 90°
• β: 101.399 ± 0.005°
• γ: 90°
• Cell volume: 940.63 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes