Information card for entry 2232344

Structure parameters

• Chemical name: (1<i>S</i>,2<i>R</i>,3<i>R</i>,8<i>R</i>,10<i>S</i>)-3-Chloro-2,8- dihydroxy-3,7-dimethyl-11-methylidene-13-oxabicyclo[8.3.0]tridec-6-en-12-one
• Formula: C15 H21 Cl O4
• Calculated formula: C15 H21 Cl O4
• SMILES: Cl[C@]1([C@@H]([C@@H]2[C@@H](C[C@H](C(=CCC1)C)O)C(=C)C(=O)O2)O)C
• Title of publication: (1<i>S</i>,2<i>R</i>,3<i>R</i>,8<i>R</i>,10<i>S</i>)-3-Chloro-2,8-dihydroxy-3,7-dimethyl-11-methylidene-13-oxabicyclo[8.3.0]tridec-6-en-12-one
• Authors of publication: Moumou, Mohamed; Benharref, Ahmed; Daran, Jean-Claude; Elhakmaoui, Ahmed; Akssira, Mohamed; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2826 - o2827
• a: 8.0224 ± 0.0002 Å
• b: 12.1532 ± 0.0002 Å
• c: 15.4147 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1502.9 ± 0.06 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: 0.0282
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes