Information card for entry 7247248

Structure parameters

• Formula: C10 H9 N3 O S
• Calculated formula: C10 H9 N3 O S
• SMILES: S(c1ccc2NCC(=O)N(c2c1)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: 8.2596 ± 0.0007 Å
• b: 11.1219 ± 0.0009 Å
• c: 11.4922 ± 0.0009 Å
• α: 90°
• β: 110.896 ± 0.003°
• γ: 90°
• Cell volume: 986.27 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No