Information card for entry 4023372

Structure parameters

• Formula: C15 H11 Cl O2 S2
• Calculated formula: C15 H11 Cl O2 S2
• SMILES: c1(ccc(cc1)C(=O)/C(=C/C(=O)c1cccs1)SC)Cl
• Title of publication: A New Facile Approach to the Synthesis of 3-Methylthio-Substituted Furans, Pyrroles, Thiophenes, and Related Derivatives
• Authors of publication: Guodong Yin; Zihua Wang; Aihua Chen; Meng Gao; Anxin Wu; Yuanjiang Pan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3377 - 3383
• a: 10.5655 ± 0.0006 Å
• b: 10.4556 ± 0.0006 Å
• c: 27.2783 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3013.4 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No