Information card for entry 2010852

Structure parameters

• Common name: N-3,5-dinitrobenzoyl-L-leucine
• Chemical name: 3,5-dinitro-N`-[(1R)-1,3-dimethylbutyl]benzamide
• Formula: C13 H15 N3 O7
• Calculated formula: C13 H15 N3 O7
• SMILES: O=N(=O)c1cc(C(=O)N[C@@H](C(=O)O)CC(C)C)cc(N(=O)=O)c1
• Title of publication: Intermolecular hydrogen bonding of the two independent molecules of <i>N</i>-3,5-dinitrobenzoyl-<small>L</small>-leucine
• Authors of publication: Gallagher, John F.; Kenny, Peter T. M.; O`Donohoe, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: e157 - e158
• a: 5.8046 ± 0.0003 Å
• b: 10.64 ± 0.0017 Å
• c: 12.9556 ± 0.0014 Å
• α: 109.428 ± 0.011°
• β: 102.416 ± 0.007°
• γ: 90.25 ± 0.008°
• Cell volume: 734.44 ± 0.16 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes