Information card for entry 7244465

Structure parameters

• Formula: C15 H10 N2 O S
• Calculated formula: C15 H10 N2 O S
• SMILES: s1c2c(nc1C#N)cc(OCc1ccccc1)cc2
• 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: 7.0053 ± 0.0003 Å
• b: 8.4517 ± 0.0003 Å
• c: 11.6853 ± 0.0006 Å
• α: 86.836 ± 0.003°
• β: 77.121 ± 0.004°
• γ: 71.464 ± 0.004°
• Cell volume: 639.36 ± 0.05 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No