Information card for entry 2010105

Structure parameters

• Formula: C29 H27 N O4 S
• Calculated formula: C29 H27 N O4 S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C(C(=O)OCc1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Benzyl 2-[<i>N</i>-benzyl-<i>N</i>-(<i>p</i>-toluenesulfonyl)amino]-2-phenylacetate and its α-amino acid
• Authors of publication: Urtiaga, M.K.; Arriortua, M.I.; Badía, D.; Domínguez, E.; González Cameno, A.M.; Solans, X.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 10
• Pages of publication: 1604 - 1608
• a: 13.875 ± 0.004 Å
• b: 11.701 ± 0.003 Å
• c: 8.289 ± 0.002 Å
• α: 73.85 ± 0.02°
• β: 83.6 ± 0.02°
• γ: 76.86 ± 0.03°
• Cell volume: 1257.1 ± 0.6 ų
• Cell temperature: 298 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 significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.057
• Goodness-of-fit parameter for significantly intense reflections: 1.32
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No