Information card for entry 7224113

Structure parameters

• Formula: C14 H14 N2 O2
• Calculated formula: C14 H14 N2 O2
• SMILES: COc1ccc(cc1)CN(c1ccccc1)N=O
• Title of publication: An efficient synthesis of N-nitrosamines under solvent, metal and acid free conditions using tert-butyl nitrite
• Authors of publication: Chaudhary, Priyanka; Gupta, Surabhi; Muniyappan, Nalluchamy; Sabiah, Shahulhameed; Kandasamy, Jeyakumar
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 2323
• a: 7.5292 ± 0.0005 Å
• b: 5.7936 ± 0.0003 Å
• c: 13.9668 ± 0.0009 Å
• α: 90°
• β: 93.766 ± 0.004°
• γ: 90°
• Cell volume: 607.93 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No