Information card for entry 2203332

Structure parameters

• Chemical name: 9-Bromo-4-methyl-2-phenylbenzo[de]cyclobut[i] isoquinoline-3,5(2H)-dione
• Formula: C21 H14 Br N O2
• Calculated formula: C21 H14 Br N O2
• SMILES: BrC1=C[C@@H]2C=C([C@@]32c2c1cccc2C(=O)N(C3=O)C)c1ccccc1.BrC1=C[C@H]2C=C([C@]32c2c1cccc2C(=O)N(C3=O)C)c1ccccc1
• Title of publication: 9-Bromo-4-methyl-2-phenylbenzo[<i>de</i>]cyclobut[<i>i</i>]isoquinoline-3,5(2<i>H</i>)-dione
• Authors of publication: Qingjian Liu; Jianhua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o466 - o467
• a: 8.589 ± 0.002 Å
• b: 19.126 ± 0.004 Å
• c: 10.176 ± 0.002 Å
• α: 90°
• β: 104.88 ± 0.03°
• γ: 90°
• Cell volume: 1615.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1325
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No