Information card for entry 7052956

Structure parameters

• Common name: 2-((4-bromophenyl)(hydroxy)methyl)cyclododecanone
• Chemical name: 2-[(4-bromophenyl)(hydroxy)methyl]cyclododecanone
• Formula: C19 H27 Br O2
• Calculated formula: C19 H27 Br O2
• SMILES: C1(=O)[C@H](CCCCCCCCCC1)[C@@H](c1ccc(cc1)Br)O.C1(=O)[C@@H](CCCCCCCCCC1)[C@H](c1ccc(cc1)Br)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: 12.5505 ± 0.0008 Å
• b: 6.0048 ± 0.0005 Å
• c: 24.4004 ± 0.0015 Å
• α: 90°
• β: 104.889 ± 0.007°
• γ: 90°
• Cell volume: 1777.2 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No