Information card for entry 7151756

Structure parameters

• Formula: C20 H25 N O4 S
• Calculated formula: C20 H25 N O4 S
• 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: 5.3188 ± 0.0018 Å
• b: 12.594 ± 0.004 Å
• c: 29.209 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1956.6 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1722
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No