Information card for entry 2014263

Structure parameters

• Chemical name: 1-(11'-Phenylundecanoyl)-3-hydroxycyclohexane-2,6-dione
• Formula: C23 H32 O4
• Calculated formula: C23 H32 O4
• SMILES: O=C1C(=C(O)CC[C@H]1O)C(=O)CCCCCCCCCCc1ccccc1
• Title of publication: 3,6-Dihydroxy-2-(11-phenylundecanoyl)cyclohex-2-en-1-one from <i>Virola venosa</i> bark
• Authors of publication: Castro, Ernesto; Cuca Suarez, Luis E.; Siengalewicz, Peter; Gutmann, Rene; Czermak, Georg; Brueggeller, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o467 - o469
• a: 6.0335 ± 0.0001 Å
• b: 9.4122 ± 0.0002 Å
• c: 18.7857 ± 0.0004 Å
• α: 81.175 ± 0.001°
• β: 89.271 ± 0.001°
• γ: 80.703 ± 0.002°
• Cell volume: 1040.26 ± 0.04 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes