Information card for entry 7052955

Structure parameters

• Common name: 2-((4-chlorophenyl)(hydroxy)methyl)cyclododecanone
• Chemical name: 2-[(4-chlorophenyl)(hydroxy)methyl]cyclododecanone
• Formula: C19 H27 Cl O2
• Calculated formula: C19 H27 Cl O2
• SMILES: Clc1ccc([C@@H](O)[C@@H]2C(=O)CCCCCCCCCC2)cc1.Clc1ccc([C@H](O)[C@H]2C(=O)CCCCCCCCCC2)cc1
• Title of publication: Direct anti and regio-specific aldol reactions of cyclododecanone catalyzed by alkali metal hydroxides: implications for supramolecular helical design
• Authors of publication: Sathesh, Venkatesan; Umamahesh, Balijapalli; Ramachandran, Gunasekar; Rathore, Ravindranath S.; Sathiyanarayanan, Kulathu Iyer
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 11
• Pages of publication: 2292
• a: 12.5731 ± 0.0003 Å
• b: 5.9925 ± 0.0001 Å
• c: 23.9975 ± 0.0005 Å
• α: 90°
• β: 104.709 ± 0.002°
• γ: 90°
• Cell volume: 1748.82 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No