Information card for entry 1505965

Structure parameters

• Formula: C17 H12 Cl2 O2 S
• Calculated formula: C17 H12 Cl2 O2 S
• SMILES: c1(ccc(cc1)C(=O)/C=C(\C(=O)c1ccc(cc1)Cl)SC)Cl
• Title of publication: Efficient C-C double-bond formation reaction via a new synthetic strategy: a self-sorting tandem reaction.
• Authors of publication: Yin, Guodong; Zhou, Baohan; Meng, Xianggao; Wu, Anxin; Pan, Yuanjiang
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2245 - 2248
• a: 16.0885 ± 0.0017 Å
• b: 9.0949 ± 0.001 Å
• c: 11.4633 ± 0.0012 Å
• α: 90°
• β: 104.433 ± 0.002°
• γ: 90°
• Cell volume: 1624.4 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No