Information card for entry 8102077

Structure parameters

• Chemical name: 2-chloro-2-(choromethyl)-5-(1-hidroxy-isopropyl)-ciclohexane-1-ol
• Formula: C10 H18 Cl2 O2
• Calculated formula: C10 H18 Cl2 O2
• SMILES: [C@H]1([C@](CC[C@H](C1)C(C)(C)O)(Cl)CCl)O
• Title of publication: Crystal structure of 2-chloro-2-(chloromethyl)-5-(1-hydroxy-isopropyl)- cyclohexane-1-ol, C~10~H~18~Cl~2~O~2~
• Authors of publication: Zukerman-Schpector, J.; Coelho, D. C. S.; Tanaka, C. M. A.; Marsaioli, A. J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 537 - 538
• a: 7.9492 ± 0.0009 Å
• b: 7.8317 ± 0.0009 Å
• c: 9.632 ± 0.001 Å
• α: 90°
• β: 98.275 ± 0.008°
• γ: 90°
• Cell volume: 593.4 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No