Information card for entry 7247432

Structure parameters

• Chemical name: NM-1287
• Formula: C17 H18 S
• Calculated formula: C17 H18 S
• SMILES: S(C=C(c1ccc(cc1)C)c1ccc(cc1)C)C
• Title of publication: Recyclable iodine-catalyzed oxidative C–H chalcogenation of 1,1-diarylethenes in water: green synthesis of trisubstituted vinyl sulfides and selenides
• Authors of publication: Mukherjee, Nilanjana; Chatterjee, Tanmay
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 8798 - 8807
• a: 9.4617 ± 0.0005 Å
• b: 11.8672 ± 0.0007 Å
• c: 13.219 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1484.28 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No