Information card for entry 2311317

Structure parameters

• Chemical name: Ethyl 5-[3-(dimethylamino)acryloyl]-2-{[(dimethylamino)methylidene]amino}-4-methyl-thiophene-3-carboxylate
• Formula: C16 H23 N3 O3 S
• Calculated formula: C16 H23 N3 O3 S
• SMILES: s1c(/N=C/N(C)C)c(c(c1C(=O)/C=C/N(C)C)C)C(=O)OCC
• Title of publication: Crystal structure of ethyl 5-[3-(di-methyl-amino)-acrylo-yl]-2-{[(di-methyl-amino)-methyl-idene]-amino}-4-methylthio-phene-3-carb-oxy-late.
• Authors of publication: Krishnamurthy, M. S.; Prasad, N. L.; Nagarajaiah, H.; Begum, Noor Shahina
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 12
• Pages of publication: o908 - 9
• a: 7.6954 ± 0.0005 Å
• b: 8.1799 ± 0.0005 Å
• c: 13.9626 ± 0.0009 Å
• α: 95.928 ± 0.002°
• β: 103.685 ± 0.002°
• γ: 90.137 ± 0.002°
• Cell volume: 849.07 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No