Information card for entry 7247249

Structure parameters

• Formula: C12 H11 N3 O S
• Calculated formula: C12 H11 N3 O S
• SMILES: S(c1cc2n(c(=O)c(nc2cc1)CC)C)C#N
• Title of publication: Electrochemical cascade sequences for remote C7–H bond thiocyanation of quinoxalin-2(1H)-ones with ammonium thiocyanate
• Authors of publication: Maity, Rajib; Bankura, Abhijit; Das, Indrajit
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 7774 - 7781
• a: 3.9964 ± 0.0003 Å
• b: 8.0048 ± 0.0005 Å
• c: 17.9743 ± 0.0012 Å
• α: 90.426 ± 0.002°
• β: 90.934 ± 0.002°
• γ: 98.213 ± 0.002°
• Cell volume: 569 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0351
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No