Information card for entry 2005095

Structure parameters

• Chemical name: 1-(3'-Methyl-2'-pyridyl)-3-(-m-bromophenyl)pyrrolidin-2,5-dione
• Formula: C16 H13 Br N2 O2
• Calculated formula: C16 H13 Br N2 O2
• SMILES: Brc1cc(C2CC(=O)N(C2=O)c2c(cccn2)C)ccc1
• Title of publication: 3-(<i>m</i>-Bromophenyl)-1-(3-methyl-2-pyridyl)pyrrolidin-2,5-dione
• Authors of publication: Karolak-Wojciechowska, J.; Kwiatkowski, W.; Obniska, J.; Zejc, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1808 - 1810
• a: 8.611 ± 0.001 Å
• b: 9.848 ± 0.001 Å
• c: 9.948 ± 0.001 Å
• α: 68.96 ± 0.015°
• β: 68.3 ± 0.015°
• γ: 89.18 ± 0.015°
• Cell volume: 724.71 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections: 0.1594
• Weighted residual factors for significantly intense reflections: 0.1399
• Goodness-of-fit parameter for all reflections: 1.147
• Goodness-of-fit parameter for significantly intense reflections: 1.135
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No