Information card for entry 7111550

Structure parameters

• Formula: C20 H18 Cl N O3 S
• Calculated formula: C20 H18 Cl N O3 S
• SMILES: S(=O)(=O)(N1C/C(=C\c2ccccc2Cl)C=C(C1)C=O)c1ccc(cc1)C
• Title of publication: Recent extensions of the Morita–Baylis–Hillman reaction
• Authors of publication: Ma, Guang-Ning; Jiang, Jia-Jun; Shi, Min; Wei, Yin
• Journal of publication: Chemical Communications
• Year of publication: 2009
• Journal issue: 37
• Pages of publication: 5496 - 5514
• a: 24.333 ± 0.005 Å
• b: 8.0254 ± 0.0015 Å
• c: 21.292 ± 0.004 Å
• α: 90°
• β: 113.925 ± 0.004°
• γ: 90°
• Cell volume: 3800.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1412
• Residual factor for significantly intense reflections: 0.1032
• Weighted residual factors for significantly intense reflections: 0.2926
• Weighted residual factors for all reflections included in the refinement: 0.3099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No