Information card for entry 2222710

Structure parameters

• Chemical name: <i>rac</i>-2-(2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-2-hydroxyindane- 1,3-dione
• Formula: C12 H8 N2 O4 S
• Calculated formula: C12 H8 N2 O4 S
• SMILES: S1C(C2(C(=O)c3c(C2=O)cccc3)O)C(=O)N=C1N
• Title of publication: <i>rac</i>-2-(2-Amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-2-hydroxyindane-1,3-dione
• Authors of publication: Penthala, Narsimha Reddy; Reddy, Thirupathi Reddy Yerram; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1877
• a: 14.1702 ± 0.0002 Å
• b: 5.6713 ± 0.0001 Å
• c: 14.8296 ± 0.0003 Å
• α: 90°
• β: 114.017 ± 0.0009°
• γ: 90°
• Cell volume: 1088.58 ± 0.03 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0328
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes