Information card for entry 2230470

Structure parameters

• Chemical name: Methyl 4'-benzyl-2,2'-dimethyl-1,3-dioxo-2,3-dihydro-1<i>H</i>,4'<i>H</i>-spiro[isoquinoline-4,5'-oxazole]-4'-carboxylate
• Formula: C22 H20 N2 O5
• Calculated formula: C22 H20 N2 O5
• SMILES: O=C1N(C(=O)c2ccccc2[C@@]21OC(=N[C@@]2(Cc1ccccc1)C(=O)OC)C)C.O=C1N(C(=O)c2ccccc2[C@]21OC(=N[C@]2(Cc1ccccc1)C(=O)OC)C)C
• Title of publication: Methyl 4'-benzyl-2,2'-dimethyl-1,3-dioxo-2,3-dihydro-1<i>H</i>,4'<i>H</i>-spiro[isoquinoline-4,5'-oxazole]-4'-carboxylate
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Huang, Chengmei; Yu, Haitao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1517 - o1518
• a: 8.6834 ± 0.0007 Å
• b: 11.1683 ± 0.0009 Å
• c: 11.3085 ± 0.0009 Å
• α: 100.638 ± 0.002°
• β: 106.347 ± 0.002°
• γ: 109.383 ± 0.002°
• Cell volume: 944.72 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes