Information card for entry 7052957

Structure parameters

• Common name: 2-((4-ethylphenyl)(hydroxy)methyl)cyclododecanone
• Chemical name: 2-[(4-ethylphenyl)(hydroxy)methyl]cyclododecanone
• Formula: C21 H32 O2
• Calculated formula: C21 H32 O2
• SMILES: C1(=O)[C@H](CCCCCCCCCC1)[C@@H](c1ccc(cc1)CC)O.C1(=O)[C@@H](CCCCCCCCCC1)[C@H](c1ccc(cc1)CC)O
• 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: 12.665 ± 0.014 Å
• b: 5.829 ± 0.0018 Å
• c: 25.713 ± 0.009 Å
• α: 90°
• β: 100.94 ± 0.05°
• γ: 90°
• Cell volume: 1864 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No