Information card for entry 1543673

Structure parameters

• Chemical name: 4-[2-(1,3-Dioxoisoindolin-2-yl)-1,3-thiazol-4-yl]benzonitrile
• Formula: C18 H9 N3 O2 S
• Calculated formula: C18 H9 N3 O2 S
• SMILES: s1cc(nc1N1C(=O)c2ccccc2C1=O)c1ccc(cc1)C#N
• Title of publication: 4-[2-(1,3-Dioxoisoindolin-2-yl)-1,3-thiazol-4-yl]benzonitrile
• Authors of publication: Saravanan, K.; Divakar, S.; Elancheran, R.; Kabilan, S.; Selvanayagam, S.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161117
• a: 7.915 ± 0.007 Å
• b: 12.1641 ± 0.001 Å
• c: 17.255 ± 0.014 Å
• α: 69.51 ± 0.02°
• β: 79.5 ± 0.02°
• γ: 82.93 ± 0.03°
• Cell volume: 1527 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes