Information card for entry 4033385

Structure parameters

• Formula: C17 H16 N2
• Calculated formula: C17 H16 N2
• SMILES: c1(C2=NCc3c(N=C2CC)cccc3)ccccc1
• Title of publication: Regioselective Opening of Nitroepoxides with Unsymmetrical Diamines.
• Authors of publication: Nosood, Yazdanbakhsh L.; Ziyaei Halimehjani, Azim; González, Florenci V
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1252 - 1258
• a: 8.121 ± 0.0003 Å
• b: 8.6165 ± 0.0004 Å
• c: 10.0149 ± 0.0004 Å
• α: 81.117 ± 0.004°
• β: 89.625 ± 0.003°
• γ: 79.854 ± 0.004°
• Cell volume: 681.4 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No