Information card for entry 2003739

Structure parameters

• Chemical name: Z-ethyl 2-cyano-3-methylsulfinyl-3-methylthio propenoate
• Formula: C8 H11 N O3 S2
• Calculated formula: C8 H11 N O3 S2
• SMILES: S(=O)(C)C(=C(\C#N)C(=O)OCC)\SC
• Title of publication: (<i>Z</i>)-Ethyl 2-Cyano-3-methylsulfinyl-3-methylthiopropenoate
• Authors of publication: Singh, S. K.; Kumar, N.; Kumar, A.; Bisht, K. S.; Parmar, V. S.; Errington, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1630 - 1632
• a: 5.502 ± 0.005 Å
• b: 7.036 ± 0.007 Å
• c: 27.688 ± 0.024 Å
• α: 90°
• β: 93.57 ± 0.07°
• γ: 90°
• Cell volume: 1069.8 ± 1.7 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.1062
• Weighted residual factors for significantly intense reflections: 0.0937
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes