Information card for entry 2225451

Structure parameters

• Chemical name: 2'-Methyl-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept- 2-ene-7,4'-isoquinoline]-1',3'(2'<i>H</i>,4'<i>H</i>)-dione
• Formula: C25 H18 N2 O4
• Calculated formula: C25 H18 N2 O4
• SMILES: O=C1N(C(=O)c2ccccc2[C@@]21O[C@]1(OC(=N[C@@H]21)c1ccccc1)c1ccccc1)C.O=C1N(C(=O)c2ccccc2[C@]21O[C@@]1(OC(=N[C@H]21)c1ccccc1)c1ccccc1)C
• Title of publication: 2'-Methyl-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'(2'<i>H</i>,4'<i>H</i>)-dione
• Authors of publication: Fun, Hoong-Kun; Goh, Jia Hao; Yu, Haitao; Zhang, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o803 - o804
• a: 13.3142 ± 0.0003 Å
• b: 8.0366 ± 0.0002 Å
• c: 19.1913 ± 0.0005 Å
• α: 90°
• β: 109.882 ± 0.001°
• γ: 90°
• Cell volume: 1931.09 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.062
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.349
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes