Information card for entry 2012192

Structure parameters

• Common name: trans-4-thia-1-decalinol p-bromobenzoate
• Chemical name: trans-4-thia-1-decalinyl p-bromobenzoate
• Formula: C16 H19 Br O2 S
• Calculated formula: C16 H19 Br O2 S
• SMILES: Brc1ccc(C(=O)O[C@@H]2CCS[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: 8.886 ± 0.002 Å
• b: 5.3714 ± 0.0009 Å
• c: 16.599 ± 0.003 Å
• α: 90°
• β: 92.7 ± 0.02°
• γ: 90°
• Cell volume: 791.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes