Information card for entry 2006850

Structure parameters

• Chemical name: (S)-3-(γ-methyl-N^α^-triphenylmethylglutamyl)benzotriazole 1-Oxide
• Formula: C31 H28 N4 O4
• Calculated formula: C31 H28 N4 O4
• SMILES: O=n1nn(c2ccccc12)C(=O)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)CCC(=O)OC
• Title of publication: (<i>S</i>)-3-(<i>O</i>^{γ^}-Methyl-<i>N</i>^{α^}-triphenylmethylglutamyl)benzotriazole 1-Oxide
• Authors of publication: Mamos, Petros; Papaioannou, Dionissios; Kavounis, Constantin; Nastopoulos, Vassilios
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1973 - 1975
• a: 9.031 ± 0.001 Å
• b: 14.262 ± 0.002 Å
• c: 20.58 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2650.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• 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: 0.048
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No