Information card for entry 2013293

Structure parameters

• Chemical name: Dimethyl (2RS)-2,3-diphenyl-1,3-thiazolidine-5-spiro-2'-adamantane-4,4-dicarboxylate methanol solvate
• Formula: C23.275 H32.1 N O4.275 S
• Calculated formula: C28.275 H32.1 N O4.275 S
• SMILES: S1C(N(C(C21C1CC3CC2CC(C3)C1)(C(=O)OC)C(=O)OC)c1ccccc1)c1ccccc1.OC
• Title of publication: 1,3-Thiazolidine derivatives from regioselective [2+3]-cycloadditions of azomethine ylides with thioketones
• Authors of publication: Domagała, Małgorzata; Linden, Anthony; Olszak, Tomasz A.; Mlostoń, Grzegorz; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o250 - o253
• a: 15.6658 ± 0.0002 Å
• b: 18.1538 ± 0.0003 Å
• c: 17.2513 ± 0.0003 Å
• α: 90°
• β: 90.2397 ± 0.0006°
• γ: 90°
• Cell volume: 4906.12 ± 0.13 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes