Information card for entry 2241401

Structure parameters

• Chemical name: (1<i>R</i>,3<i>S</i>,8<i>R</i>,11<i>R</i>)-11-Acetyl-3,7,7-trimethyl-10-oxatricyclo[6.4.0.0^1,3^]dodecan-9-one
• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: [C@@]123C[C@@]1(CCCC([C@H]2C(=O)O[C@H](C3)C(=O)C)(C)C)C
• Title of publication: Crystal structure of (1<i>R</i>,3<i>S</i>,8<i>R</i>,11<i>R</i>)-11-acetyl-3,7,7-trimethyl-10-oxatricyclo[6.4.0.0^1,3^]dodecan-9-one
• Authors of publication: Bismoussa, Abdoullah; Ait Itto, My Youssef; Daran, Jean-Claude; Auhmani, Abdelwahed; Auhmani, Aziz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1013 - o1014
• a: 6.4443 ± 0.0006 Å
• b: 8.4437 ± 0.0007 Å
• c: 13.7083 ± 0.0012 Å
• α: 90°
• β: 98.654 ± 0.009°
• γ: 90°
• Cell volume: 737.43 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes