Information card for entry 4110601

Structure parameters

• Common name: 2-Phenylpropionic acid biphenyl amide
• Chemical name: (R)-1-(5,7-Dihydro-dibenzo[c,e]azepin-6-yl)-2-phenyl-propan-1-one
• Formula: C23 H21 N O
• Calculated formula: C23 H21 N O
• SMILES: O=C(N1Cc2c(c3c(C1)cccc3)cccc2)[C@@H](c1ccccc1)C
• Title of publication: Flexible Biphenyl Chromophore as a Circular Dichroism Probe for Assignment of the Absolute Configuration of Carboxylic Acids
• Authors of publication: Stefano Superchi; Roberto Bisaccia; Daniele Casarini; Alessandro Laurita; Carlo Rosini
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 6893 - 6902
• a: 8.8552 ± 0.0009 Å
• b: 9.4886 ± 0.0002 Å
• c: 21.266 ± 0.002 Å
• α: 90 ± 0.01°
• β: 90 ± 0.008°
• γ: 90 ± 0.01°
• Cell volume: 1786.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Ambient diffracton pressure: 101.325 kPa
• Number of distinct elements: 4
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No