Information card for entry 2236196

Structure parameters

• Chemical name: (3<i>S</i>,7<i>R</i>)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12- decahydro-1<i>H</i>-2-benzoxacyclotetradecin-1-one.
• Formula: C18 H26 O5
• Calculated formula: C18 H26 O5
• SMILES: O1C(=O)c2c(O)cc(O)cc2CCCCC[C@@H](O)CCC[C@@H]1C
• Title of publication: (3<i>S</i>,7<i>R</i>)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1<i>H</i>-2-benzoxacyclotetradecin-1-one.
• Authors of publication: Drzymala, Sarah; Kraus, Werner; Emmerling, Franziska; Koch, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3071
• a: 5.0734 ± 0.0011 Å
• b: 11.618 ± 0.002 Å
• c: 14.718 ± 0.003 Å
• α: 87.388 ± 0.013°
• β: 86.595 ± 0.015°
• γ: 89.78 ± 0.015°
• Cell volume: 865.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes