Information card for entry 4035897

Structure parameters

• Formula: C9 H7 Cl N2 O2
• Calculated formula: C9 H7 Cl N2 O2
• SMILES: Clc1cc(N(=O)=O)c(NCC#C)cc1
• Title of publication: Regioselective Nitration of N-Alkyl Anilines using tert-Butyl Nitrite under Mild Condition.
• Authors of publication: Chaudhary, Priyanka; Gupta, Surabhi; Muniyappan, Nalluchamy; Sabiah, Shahulhameed; Kandasamy, Jeyakumar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 104 - 119
• a: 6.1027 ± 0.0005 Å
• b: 8.5357 ± 0.0009 Å
• c: 10.175 ± 0.0011 Å
• α: 112.463 ± 0.01°
• β: 95.209 ± 0.009°
• γ: 99.616 ± 0.008°
• Cell volume: 475.92 ± 0.09 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0636
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No