Information card for entry 2202523

Structure parameters

• Chemical name: 2a,5a-Dichloro-4-methyl-1-methylene-2-phenyl-2a,5a-dihydrocyclobuta[c]pyrrole- 3,5-dione
• Formula: C14 H11 Cl2 N O2
• Calculated formula: C14 H11 Cl2 N O2
• SMILES: Cl[C@@]12C(=O)N(C(=O)[C@]1(Cl)C(=C)[C@H]2c1ccccc1)C.Cl[C@]12C(=O)N(C(=O)[C@@]1(Cl)C(=C)[C@@H]2c1ccccc1)C
• Title of publication: 2a,5a-Dichloro-4-methyl-1-methylene-2-phenyl-2a,5a-dihydrocyclobuta[<i>c</i>]pyrrole-3,5-dione
• Authors of publication: Xue-Mei Li; Hua-You Hu; Jian-Hua Xu; Shu-Sheng Zhang; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1822 - o1823
• a: 14.8302 ± 0.0011 Å
• b: 7.3973 ± 0.0005 Å
• c: 25.3885 ± 0.0018 Å
• α: 90°
• β: 106.167 ± 0.001°
• γ: 90°
• Cell volume: 2675.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes