Information card for entry 7244462

Structure parameters

• Formula: C8 H5 Br N2 O
• Calculated formula: C8 H5 Br N2 O
• SMILES: Brc1ccc(NC(=O)C#N)cc1
• 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: 8.65259 ± 0.00019 Å
• b: 9.7551 ± 0.0002 Å
• c: 10.0315 ± 0.0003 Å
• α: 82.229 ± 0.002°
• β: 85.282 ± 0.002°
• γ: 79.1919 ± 0.0019°
• Cell volume: 822.66 ± 0.04 ų
• Cell temperature: 297 ± 0.1 K
• Ambient diffraction temperature: 297 ± 0.1 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: 0.0333
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No