Information card for entry 2019833

Structure parameters

• Chemical name: (1<i>S</i>,2<i>R</i>,4<i>R</i>,9<i>S</i>,11<i>S</i>,12<i>R</i>)-9α-Hydroxy-4,8-dimethyl-12-[(thiomorpholin-4-yl)methyl]-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one
• Formula: C19 H29 N O4 S
• Calculated formula: C19 H29 N O4 S
• SMILES: S1CCN(C[C@H]2[C@@H]3C[C@@H](O)C(=CCC[C@]4(O[C@@H]4[C@H]3OC2=O)C)C)CC1
• Title of publication: Crystal structure of (1S,2R,4R,9S,11S,12R)-9α-hydroxy-4,8-dimethyl-12-[(thiomorpholin-4-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
• Authors of publication: Benharref, Ahmed; Akssira, Mohamed; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o140
• a: 11.92 ± 0.002 Å
• b: 6.7919 ± 0.0013 Å
• c: 12.144 ± 0.003 Å
• α: 90°
• β: 101.659 ± 0.006°
• γ: 90°
• Cell volume: 962.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes