Information card for entry 7244464

Structure parameters

• Formula: C10 H8 N2 O2 S
• Calculated formula: C10 H8 N2 O2 S
• SMILES: s1c2c(nc1C#N)c(OC)ccc2OC
• Title of publication: Iodine-DMSO mediated conversion of N-arylcyanothioformamides to N-arylcyanoformamides and the unexpected formation of 2-cyanobenzothiazoles
• Authors of publication: Moussa, Ziad; Judeh, Zaher M. A.; Alzamly, Ahmed; Ahmed, Saleh A.; Tomah Al-Masri, Harbi; Al-Hindawi, Bassam; Rasool, Faisal; Saada, Sara
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 6133 - 6148
• a: 13.7218 ± 0.0016 Å
• b: 18.26 ± 0.002 Å
• c: 3.958 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 991.7 ± 0.2 ų
• Cell temperature: 297 ± 0.1 K
• Ambient diffraction temperature: 297 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No