Information card for entry 2012771

Structure parameters

• Chemical name: N-{(3R,4S)1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3-methyl-4-pyridyl}- N-phenylpropenamide
• Formula: C23 H27 Br N2 O2
• Calculated formula: C23 H27 Br N2 O2
• SMILES: Brc1ccc([C@@H](CN2C[C@@H](C)[C@H](CC2)N(C(=O)C=C)c2ccccc2)O)cc1
• Title of publication: (1<i>R</i>)-2-[(3<i>R</i>,4<i>S</i>)-3-Methyl-4-(<i>N</i>-phenyl-<i>N</i>-propionylamino)piperidin-1-yl]-1-phenylethyl <i>p</i>-bromobenzoate and <i>N</i>-{(3<i>R</i>,4<i>S</i>)-1-[(2<i>S</i>)-2-(4-bromophenyl)-2-hydroxyethyl]-3-methyl-piperidin-4-yl}-<i>N</i>-phenylacrylamide
• Authors of publication: Deschamps, Jeffrey R.; George, Clifford; Flippen-Anderson, Judith L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o362 - o364
• a: 6.1932 ± 0.0001 Å
• b: 10.7461 ± 0.0001 Å
• c: 33.0458 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2199.29 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes