Information card for entry 8103253

Structure parameters

• Formula: C17 H18 Cl2 O2
• Calculated formula: C17 H18 Cl2 O2
• SMILES: c1(ccc(cc1)[C@@](C)(C[C@](C)(c1ccc(cc1)Cl)O)O)Cl.c1(ccc(cc1)[C@](C)(C[C@@](C)(c1ccc(cc1)Cl)O)O)Cl
• Title of publication: Crystal structure of 2,4-bis(4-chlorophenyl)-pentane-2,4-diol, C17H18Cl2O2
• Authors of publication: Hong-Bo Mo; Yin-Chun Jiao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 589
• a: 17.9261 ± 0.0007 Å
• b: 9.5904 ± 0.0004 Å
• c: 19.0663 ± 0.0007 Å
• α: 90°
• β: 95.694 ± 0.001°
• γ: 90°
• Cell volume: 3261.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No