Information card for entry 2013191

Structure parameters

• Chemical name: 4,5,9,10-Tetrahydro-4-methyl-2-phenyl-9,10-epoxy- 3H,10aH-cyclobuta[a]benzo[2,3,4-de]isoquinoline-3,5-dione
• Formula: C21 H15 N O3
• Calculated formula: C21 H15 N O3
• SMILES: O1[C@@H]2c3c4[C@]5(C(=C[C@H]5[C@H]12)c1ccccc1)C(=O)N(C(=O)c4ccc3)C.O1[C@H]2c3c4[C@@]5(C(=C[C@@H]5[C@@H]12)c1ccccc1)C(=O)N(C(=O)c4ccc3)C
• Title of publication: 4,5,9,10-Tetrahydro-4-methyl-2-phenyl-9,10-epoxy-3<i>H</i>,10a<i>H</i>-cyclobuta[<i>a</i>]benzo[2,3,4-<i>de</i>]isoquinoline-3,5-dione
• Authors of publication: Liu, Qingjian; Li, Yizhi; Shi, Daqing; Xu, Jianhua
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o36 - o37
• a: 14.801 ± 0.003 Å
• b: 8.306 ± 0.002 Å
• c: 14.441 ± 0.002 Å
• α: 90°
• β: 114.15 ± 0.01°
• γ: 90°
• Cell volume: 1620 ± 0.6 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes