Information card for entry 2231531

Structure parameters

• Chemical name: 2-(3<i>H</i>-1,3-Benzothiazol-2-ylidene)propanedial
• Formula: C10 H7 N O2 S
• Calculated formula: C10 H7 N O2 S
• SMILES: c1cccc2c1[nH]c(s2)=C(C=O)C=O
• Title of publication: 2-(3<i>H</i>-1,3-Benzothiazol-2-ylidene)propanedial
• Authors of publication: Ennajih, Hamid; Bouhfid, Rachid; Massip, Stephane; Leger, Jean Michel; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2260
• a: 8.3927 ± 0.001 Å
• b: 5.0972 ± 0.0008 Å
• c: 20.739 ± 0.002 Å
• α: 90°
• β: 100.098 ± 0.008°
• γ: 90°
• Cell volume: 873.46 ± 0.19 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0688
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes