Information card for entry 1547551

Structure parameters

• Formula: C16 H12 O S
• Calculated formula: C16 H12 O S
• SMILES: c1(cc2ccccc2s1)C(=O)c1ccc(cc1)C
• Title of publication: DIPEA-Promoted Reaction of 2-Nitrochalcones with Elemental Sulfur: An Unusual Approach to 2-Benzoylbenzothiophenes.
• Authors of publication: Nguyen, Thanh Binh; Retailleau, Pascal
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4858 - 4860
• a: 7.5278 ± 0.0006 Å
• b: 12.6117 ± 0.0008 Å
• c: 13.7183 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1302.39 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No