Information card for entry 1512232

Structure parameters

• Formula: C15 H14 S
• Calculated formula: C15 H14 S
• SMILES: S(c1ccc(cc1)C)/C=C\c1ccccc1
• Title of publication: Regioselective hydrothiolation of alkynes by sulfonyl hydrazides using organic ionic base-Brønsted Acid.
• Authors of publication: Singh, Rahul; Raghuvanshi, Dushyant Singh; Singh, Krishna Nand
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 4202 - 4205
• a: 9.335 ± 0.003 Å
• b: 17.041 ± 0.004 Å
• c: 8.6 ± 0.003 Å
• α: 90°
• β: 116 ± 0.04°
• γ: 90°
• Cell volume: 1229.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1975
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.2078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No