Information card for entry 2226806

Structure parameters

• Chemical name: (4<i>R</i>,5<i>S</i>)-1-(3-Chloro-4-fluorophenyl)-5-(2-diazoacetyl)- 4-phenylpyrrolidin-2-one
• Formula: C18 H13 Cl F N3 O2
• Calculated formula: C18 H13 Cl F N3 O2
• SMILES: Clc1c(F)ccc(N2C(=O)C[C@H](c3ccccc3)[C@H]2C(=O)C=N#N)c1.Clc1c(F)ccc(N2C(=O)C[C@@H](c3ccccc3)[C@@H]2C(=O)C=N#N)c1
• Title of publication: 1-(3-Chloro-4-fluorophenyl)-5-(2-diazoacetyl)-4-phenylpyrrolidin-2-one
• Authors of publication: Ray, Jayanta Kumar; Haldar, Pranab; Canle L., M.; Fernández P., M. I.; Santaballa, J. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2103
• a: 10.3498 ± 0.0003 Å
• b: 9.2252 ± 0.0003 Å
• c: 17.1639 ± 0.0005 Å
• α: 90°
• β: 91.088 ± 0.002°
• γ: 90°
• Cell volume: 1638.5 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes