Information card for entry 7244466

Structure parameters

• Formula: C10 H9 I N2 O3
• Calculated formula: C10 H9 I N2 O3
• SMILES: Ic1cc(NC(=O)C#N)c(OC)cc1OC
• 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: 14.7562 ± 0.0004 Å
• b: 4.7321 ± 0.0001 Å
• c: 16.9571 ± 0.0004 Å
• α: 90°
• β: 101.469 ± 0.002°
• γ: 90°
• Cell volume: 1160.43 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No