Information card for entry 7063355

Structure parameters

• Common name: ORGANIC
• Formula: C13 H14 O2 S
• Calculated formula: C13 H14 O2 S
• Title of publication: On-water synthesis of 3,6-dihydro-2H-thiopyrans: Doyle–Kirmse reaction induced by blue-LEDs and ring-closing metathesis
• Authors of publication: Naveen, Ramasamy; Muthusamy, Sengodagounder
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 32
• Pages of publication: 14305 - 14310
• a: 7.8862 ± 0.0003 Å
• b: 10.3502 ± 0.0004 Å
• c: 14.3311 ± 0.0005 Å
• α: 90°
• β: 103.668 ± 0.001°
• γ: 90°
• Cell volume: 1136.63 ± 0.07 ų
• Cell temperature: 159 ± 2 K
• Ambient diffraction temperature: 159 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No