Information card for entry 7131457

Structure parameters

• Formula: C22 H18 Cl3 N3 O5
• Calculated formula: C22 H18 Cl3 N3 O5
• SMILES: ClC(Cl)Cl.O=C(c1nc2n(c1C(=O)c1ccc(N(=O)=O)cc1)CCC2)c1ccc(OC)cc1
• Title of publication: Cu(I)-catalysed cross-coupling reaction of <i>in situ</i> generated azomethine ylides towards easy construction of fused N-heterocycles.
• Authors of publication: Molla, Sabir A.; Ghosh, Debasish; Basak, Ankur; Khamarui, Saikat; Maiti, Dilip K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 31
• Pages of publication: 4664 - 4667
• a: 13.558 ± 0.003 Å
• b: 7.3045 ± 0.0019 Å
• c: 23.523 ± 0.006 Å
• α: 90°
• β: 103.417 ± 0.004°
• γ: 90°
• Cell volume: 2266 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No