Information card for entry 2237089

Structure parameters

• Chemical name: (<i>E</i>)-4-(2-Chloro-1-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
• Formula: C13 H21 Cl O2
• Calculated formula: C13 H21 Cl O2
• SMILES: Cl[C@]1(CCCC([C@@]1(O)/C=C/C(=O)C)(C)C)C.Cl[C@@]1(CCCC([C@]1(O)/C=C/C(=O)C)(C)C)C
• Title of publication: (<i>E</i>)-4-(2-Chloro-1-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
• Authors of publication: Liu, Shan; Yang, Xiao-Yan; Zhang, Yu-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3485
• a: 6.266 ± 0.001 Å
• b: 8.586 ± 0.002 Å
• c: 24.868 ± 0.005 Å
• α: 90°
• β: 92.24 ± 0.03°
• γ: 90°
• Cell volume: 1336.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes