Information card for entry 2231589

Structure parameters

• Chemical name: Methyl 2,2'-dimethyl-4'-[2-(methylsulfanyl)ethyl]-1,3-dioxo-2,3- dihydro-1<i>H</i>,4'<i>H</i>-spiro[isoquinoline-4,5'-oxazole]-4'-carboxylate
• Formula: C18 H20 N2 O5 S
• Calculated formula: C18 H20 N2 O5 S
• SMILES: CSCC[C@@]1(N=C(O[C@@]21C(=O)N(C)C(=O)c1c2cccc1)C)C(=O)OC.CSCC[C@]1(N=C(O[C@]21C(=O)N(C)C(=O)c1c2cccc1)C)C(=O)OC
• Title of publication: Methyl 2,2'-dimethyl-4'-[2-(methylsulfanyl)ethyl]-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: 9
• Pages of publication: o2216 - o2217
• a: 15.0052 ± 0.0015 Å
• b: 8.4548 ± 0.0008 Å
• c: 15.4915 ± 0.0015 Å
• α: 90°
• β: 114.621 ± 0.002°
• γ: 90°
• Cell volume: 1786.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0524
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes