Information card for entry 2012188

Structure parameters

• Common name: cis-4-oxa-1-decalinol p-bromobenzoate
• Chemical name: cis-4-oxa-1-decalinyl p-bromobenzoate
• Formula: C16 H19 Br O3
• Calculated formula: C16 H19 Br O3
• SMILES: Brc1ccc(C(=O)O[C@@H]2CCO[C@H]3[C@@H]2CCCC3)cc1.Brc1ccc(C(=O)O[C@H]2CCO[C@@H]3[C@H]2CCCC3)cc1
• Title of publication: π-Facial selectivities of diastereotopic ketones: <i>p</i>-bromobenzoates of 4-hetero-1-decalinols
• Authors of publication: Parvez, Masood; Yadav, Veejendra K.; Balamurugan, Rengarajan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1084 - 1088
• a: 10.906 ± 0.002 Å
• b: 8.052 ± 0.004 Å
• c: 17.195 ± 0.003 Å
• α: 90°
• β: 95.98 ± 0.02°
• γ: 90°
• Cell volume: 1501.8 ± 0.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.322
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No