Information card for entry 2240724

Structure parameters

• Chemical name: 1'-(2-Methylpropyl)-2,3-dihydrospiro[1-benzothiopyran-4,4'-imidazolidine]-2',5'-dione
• Formula: C15 H18 N2 O2 S
• Calculated formula: C15 H18 N2 O2 S
• SMILES: S1CCC2(NC(=O)N(C2=O)CC(C)C)c2ccccc12
• Title of publication: Crystal structure of 1'-(2-methylpropyl)-2,3-dihydrospiro[1-benzothiopyran-4,4'-imidazolidine]-2',5'-dione
• Authors of publication: Theodore, Cynthia E.; Naveen, S.; Benaka Prasad, S. B.; Madaiah, M.; Ananda Kumar, C. S.; Lokanath, N. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1043 - o1044
• a: 13.279 ± 0.003 Å
• b: 9.939 ± 0.003 Å
• c: 13.264 ± 0.003 Å
• α: 90°
• β: 118.56 ± 0.01°
• γ: 90°
• Cell volume: 1537.6 ± 0.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0759
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes