Information card for entry 7151755

Structure parameters

• Formula: C14 H18 N2 O4 S
• Calculated formula: C14 H18 N2 O4 S
• SMILES: S(=O)(=O)(c1ccccc1)C(=C/N1CCOCC1)/C(=O)NC
• Title of publication: Addition-substitution reactions of 2-thio-3-chloroacrylamides with carbon, nitrogen, oxygen, sulfur and selenium nucleophiles.
• Authors of publication: Kissane, Marie; Murphy, Maureen; O'Brien, Elisabeth; Chopra, Jay; Murphy, Linda; Collins, Stuart G.; Lawrence, Simon E.; Maguire, Anita R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2452 - 2472
• a: 5.6949 ± 0.0016 Å
• b: 9.6545 ± 0.0013 Å
• c: 13.611 ± 0.002 Å
• α: 73.2 ± 0.03°
• β: 83.98 ± 0.04°
• γ: 80.88 ± 0.04°
• Cell volume: 706 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No