Information card for entry 7227608

Structure parameters

• Chemical name: 4-(3,4-dihydro-1H-isoquinolin-2-ylazo)-benzoic acid ethyl ester
• Formula: C18 H19 N3 O2
• Calculated formula: C18 H19 N3 O2
• SMILES: c1cc(ccc1N=NN1Cc2ccccc2CC1)C(=O)OCC
• Title of publication: Oxidation of diazenyl-protected N-heterocycles ‒ a new entry to functionalized lactams
• Authors of publication: Petrović, Martina; Scarpi, Dina; Nieger, Martin; Jung, Nicole; Occhiato, Ernesto G.; Bräse, Stefan
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 9461
• a: 5.9831 ± 0.0005 Å
• b: 33.308 ± 0.003 Å
• c: 7.7858 ± 0.0007 Å
• α: 90°
• β: 93.355 ± 0.002°
• γ: 90°
• Cell volume: 1548.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No