Information card for entry 2207390

Structure parameters

• Chemical name: 1,4-dimethyl-2-phenyl-3H,10aH-benzo[de]cyclobut[I] isoquinoline-3,5-dione
• Formula: C22 H17 N O2
• Calculated formula: C22 H17 N O2
• SMILES: N1(C)C(=O)c2cccc3c2[C@@]2(C1=O)[C@@H](C=C3)C(=C2c1ccccc1)C.N1(C)C(=O)c2cccc3c2[C@]2(C1=O)[C@H](C=C3)C(=C2c1ccccc1)C
• Title of publication: 1,4-Dimethyl-2-phenyl-3<i>H</i>,10a<i>H</i>-4-azacyclobuta[<i>c</i>]phenylene-3,5-dione
• Authors of publication: Yong-Miao Shen; Zhi-Feng Lu; Yun Liu; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3950 - o3952
• a: 11.327 ± 0.002 Å
• b: 9.227 ± 0.0018 Å
• c: 16.397 ± 0.003 Å
• α: 90°
• β: 97.95 ± 0.03°
• γ: 90°
• Cell volume: 1697.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes