Information card for entry 1561633

Structure parameters

• Chemical name: 5-[(1,3-Dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)amino]-2-methylisoindoline-1,3-dione
• Formula: C14 H12 N4 O3 S
• Calculated formula: C14 H12 N4 O3 S
• SMILES: S=C1N(C(=O)C(=N\c2ccc3C(=O)N(C(=O)c3c2)C)/N1C)C
• Title of publication: 5-[(1,3-Dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)amino]-2-methylisoindoline-1,3-dione
• Authors of publication: Kotha, Sambasivarao; Gupta, Naveen Kumar; Ansari, Saima
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 4
• a: 5.4887 ± 0.0009 Å
• b: 9.247 ± 0.0012 Å
• c: 27.457 ± 0.002 Å
• α: 90°
• β: 94.75 ± 0.01°
• γ: 90°
• Cell volume: 1388.8 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0968
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes