Information card for entry 7153486

Structure parameters

• Formula: C16 H18 Cl N O2 S
• Calculated formula: C16 H18 Cl N O2 S
• SMILES: [C@@H]12[C@]([C@@H]([C@@H](C=C1)C2)Cl)(C(=O)NCC)S(=O)c1ccccc1.[C@H]12[C@@]([C@H]([C@H](C=C1)C2)Cl)(C(=O)NCC)S(=O)c1ccccc1
• 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: 8.221 ± 0.004 Å
• b: 9.997 ± 0.003 Å
• c: 10.709 ± 0.006 Å
• α: 114.9 ± 0.04°
• β: 92.12 ± 0.05°
• γ: 99.43 ± 0.03°
• Cell volume: 782 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No