Information card for entry 7244463

Structure parameters

• Formula: C10 H8 N2 O2 S
• Calculated formula: C10 H8 N2 O2 S
• SMILES: s1c2c(nc1C#N)cc(OC)c(OC)c2
• 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: 3.9979 ± 0.0002 Å
• b: 15.5449 ± 0.0011 Å
• c: 15.9729 ± 0.0008 Å
• α: 90°
• β: 90.509 ± 0.004°
• γ: 90°
• Cell volume: 992.63 ± 0.1 ų
• Cell temperature: 297 ± 0.1 K
• Ambient diffraction temperature: 297 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No