Information card for entry 7122578

Structure parameters

• Formula: C16 H16 O5 S
• Calculated formula: C16 H16 O5 S
• Title of publication: Acid-catalyzed synthesis of functionalized arylthio cyclopropane carbaldehydes and ketones.
• Authors of publication: Porcu, Stefania; Luridiana, Alberto; Martis, Alberto; Frongia, Angelo; Sarais, Giorgia; Aitken, David J.; Boddaert, Thomas; Guillot, Regis; Secci, Francesco
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 96
• Pages of publication: 13547 - 13550
• a: 8.157 ± 0.0005 Å
• b: 9.8595 ± 0.0007 Å
• c: 10.2239 ± 0.0008 Å
• α: 63.734 ± 0.003°
• β: 75.835 ± 0.002°
• γ: 85.625 ± 0.002°
• Cell volume: 714.44 ± 0.09 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No