Information card for entry 7151835

Structure parameters

• Formula: C12.67 H12 N O2 S
• Calculated formula: C12 H12 N1.33333 O2.66667 S1.33333
• SMILES: O=C1SC2(CC=CC2)C(=O)N1C/C=C/CN1C(=O)C2(CC=CC2)SC1=O
• Title of publication: Synthesis of spirocyclic thiazolidinediones using ring-closing metathesis and one-pot sequential ring-closing/cross metathesis.
• Authors of publication: Dhara, Kalyan; Paladhi, Sushovan; Midya, Ganesh Chandra; Dash, Jyotirmayee
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 3801 - 3807
• a: 6.1705 ± 0.0007 Å
• b: 7.7879 ± 0.0008 Å
• c: 18.703 ± 0.003 Å
• α: 90°
• β: 94.971 ± 0.007°
• γ: 90°
• Cell volume: 895.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0565
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1138
• 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: No