Information card for entry 4035219

Structure parameters

• Formula: C16 H13 N3 O2 S
• Calculated formula: C16 H13 N3 O2 S
• SMILES: s1c(c(NC(=O)C)cc1)C(=O)Nc1cccc2cccnc12
• Title of publication: Cu(OAc)₂-Promoted Ortho C(sp²)-H Amidation of 8-Aminoquinoline Benzamide with Acyl Azide: Selective Formation of Aroyl or Acetyl Amide Based on Catalyst Loading.
• Authors of publication: Ghosh, Tubai; Maity, Pintu; Ranu, Brindaban C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11758 - 11767
• a: 7.286 ± 0.0008 Å
• b: 8.3926 ± 0.001 Å
• c: 12.1427 ± 0.0013 Å
• α: 88.21 ± 0.004°
• β: 86.511 ± 0.004°
• γ: 79.953 ± 0.004°
• Cell volume: 729.61 ± 0.14 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132.55 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: 0.0576
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No