Information card for entry 2230469

Structure parameters

• Chemical name: Methyl 4'-isobutyl-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: C19 H22 N2 O5
• Calculated formula: C19 H22 N2 O5
• SMILES: O=C1N(C(=O)[C@]2(OC(=N[C@]2(CC(C)C)C(=O)OC)C)c2ccccc12)C.O=C1N(C(=O)[C@@]2(OC(=N[C@@]2(CC(C)C)C(=O)OC)C)c2ccccc12)C
• Title of publication: Methyl 4'-isobutyl-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; Xu, Kai; Zhang, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1519 - o1520
• a: 8.6764 ± 0.0001 Å
• b: 8.9366 ± 0.0001 Å
• c: 12.0684 ± 0.0002 Å
• α: 93.495 ± 0.001°
• β: 109.892 ± 0.001°
• γ: 98.426 ± 0.001°
• Cell volume: 864.23 ± 0.02 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: 0.0455
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes