Information card for entry 2200678

Structure parameters

• Chemical name: Trans-2-(2-bromo-4-methylphenyloxy)-cyclohexanol
• Formula: C13 H17 Br O2
• Calculated formula: C13 H17 Br O2
• SMILES: Brc1cc(ccc1O[C@H]1[C@H](O)CCCC1)C.Brc1cc(ccc1O[C@@H]1[C@@H](O)CCCC1)C
• Title of publication: <i>trans</i>-2-(2-Bromo-4-methylphenyloxy)cyclohexanol
• Authors of publication: Thangavel Ravishankar; Kandasamy Chinnakali; Kamaraj Sriraghavan; Vayalakkavoor T.Ramakrishnan; Hoong-Kun Fun; Suchada Chantrapromma; Ibrahim Abdul Razak; Anwar Usman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1211 - o1212
• a: 9.7151 ± 0.0002 Å
• b: 11.6911 ± 0.0003 Å
• c: 12.4332 ± 0.0003 Å
• α: 77.401 ± 0.001°
• β: 80.521 ± 0.001°
• γ: 70.905 ± 0.001°
• Cell volume: 1295.65 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes