Information card for entry 2012191

Structure parameters

• Common name: N-benzyl-trans-4-aza-1-decalinol p-bromobenzoate
• Chemical name: N-benzyl-trans-4-aza-1-decalinyl p-bromobenzoate
• Formula: C23 H26 Br N O2
• Calculated formula: C23 H26 Br N O2
• SMILES: Brc1ccc(C(=O)O[C@H]2CCN([C@@H]3[C@@H]2CCCC3)Cc2ccccc2)cc1.Brc1ccc(C(=O)O[C@@H]2CCN([C@H]3[C@H]2CCCC3)Cc2ccccc2)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: 9.561 ± 0.002 Å
• b: 9.822 ± 0.002 Å
• c: 13.202 ± 0.003 Å
• α: 78.34 ± 0.02°
• β: 78.21 ± 0.02°
• γ: 61.92 ± 0.03°
• Cell volume: 1062.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes