Information card for entry 2311302

Structure parameters

• Chemical name: Ethyl 5-acetyl-2-{[(dimethylamino)methylidene]amino}-4-methylthiophene-3-carboxylate
• Formula: C13 H18 N2 O3 S
• Calculated formula: C13 H18 N2 O3 S
• SMILES: Cc1c(c(/N=C/N(C)C)sc1C(=O)C)C(=O)OCC
• Title of publication: Crystal structure of ethyl 5-acetyl-2-{[(di-methyl-amino)-methyl-idene]amino}-4-methyl-thio-phene-3-carboxyl-ate.
• Authors of publication: Prasad, N. L.; Krishnamurthy, M. S.; Nagarajaiah, H.; Begum, Noor Shahina
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 10
• Pages of publication: o762 - 3
• a: 12.218 ± 0.003 Å
• b: 7.332 ± 0.002 Å
• c: 30.923 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2770.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No