Information card for entry 1512096

Structure parameters

• Formula: C16 H10 Cl N3 O3
• Calculated formula: C16 H10 Cl N3 O3
• SMILES: c1(c2cc(ccc2)Cl)ccc(=O)n(c2c(cccc2)N(=O)=O)n1
• Title of publication: Relay Catalysis by a Multifunctional Cu Catalyst in a Tandem Dehydro-/Dehalogenation Sequence along with N-Arylation.
• Authors of publication: Liang, Lei; Wang, Wei; Xu, Fengrong; Niu, Yan; Sun, Qi; Xu, Ping
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2770 - 2773
• a: 7.2229 ± 0.0004 Å
• b: 13.4298 ± 0.0007 Å
• c: 15.5038 ± 0.0008 Å
• α: 95.483 ± 0.004°
• β: 98.449 ± 0.005°
• γ: 99.913 ± 0.005°
• Cell volume: 1454.06 ± 0.14 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No