Information card for entry 7153487

Structure parameters

• Formula: C16 H18 Cl N O2 S
• Calculated formula: C16 H18 Cl N O2 S
• Title of publication: The influence of reaction conditions on the Diels-Alder cycloadditions of 2-thio-3-chloroacrylamides; investigation of thermal, catalytic and microwave conditions.
• Authors of publication: Kissane, Marie; Lynch, Denis; Chopra, Jay; Lawrence, Simon E.; Maguire, Anita R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 24
• Pages of publication: 5602 - 5613
• a: 9.968 ± 0.001 Å
• b: 13.712 ± 0.002 Å
• c: 11.671 ± 0.002 Å
• α: 90°
• β: 99.67 ± 0.01°
• γ: 90°
• Cell volume: 1572.5 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No