Information card for entry 7210340

Structure parameters

• Chemical name: N-(3,5-dinitrobenzoyl)asparagine
• Formula: C11 H10 N4 O8
• Calculated formula: C11 H10 N4 O8
• SMILES: OC(=O)[C@@H](NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)CC(=O)N
• Title of publication: Spontaneous racemic resolution – towards control of molecular recognition nature
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 33
• Pages of publication: 6448
• a: 6.381 ± 0.002 Å
• b: 9.276 ± 0.002 Å
• c: 22.66 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1341.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0919
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54175 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No