Information card for entry 4029238

Structure parameters

• Formula: C17 H15 N3 O2
• Calculated formula: C17 H15 N3 O2
• SMILES: N(=O)(=O)\C(C#N)=C(/Nc1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Regioselective and guided C-h activation of 4-nitropyrazoles.
• Authors of publication: Iaroshenko, Viktor O; Gevorgyan, Ashot; Davydova, Olena; Villinger, Alexander; Langer, Peter
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 2906 - 2915
• a: 12.4481 ± 0.0014 Å
• b: 14.0884 ± 0.0016 Å
• c: 9.799 ± 0.0011 Å
• α: 90°
• β: 121.412 ± 0.003°
• γ: 90°
• Cell volume: 1466.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No