Information card for entry 2242409

Structure parameters

• Chemical name: 2-Oxopyrrolidin-3-yl 4-(2-phenyldiazen-1-yl)benzoate
• Formula: C17 H15 N3 O3
• Calculated formula: C17 H15 N3 O3
• SMILES: N(=N/c1ccccc1)\c1ccc(C(=O)O[C@@H]2C(=O)NCC2)cc1
• Title of publication: Crystal structure of 2-oxopyrrolidin-3-yl 4-(2-phenyldiazen-1-yl)benzoate
• Authors of publication: Elkin, Igor; Maris, Thierry; Melkoumov, Alexandre; Hildgen, Patrice; Banquy, Xavier; Leclair, Grégoire; Barrett, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 458 - 460
• a: 10.2069 ± 0.0003 Å
• b: 6.3761 ± 0.0002 Å
• c: 23.2265 ± 0.0007 Å
• α: 90°
• β: 101.454 ± 0.001°
• γ: 90°
• Cell volume: 1481.48 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes