Information card for entry 4033817

Structure parameters

• Chemical name: 5-(2-hydroxyphenyl)-7-trifluoromethyl-2,3-dihydro-1H-1,4-diazepine
• Formula: C12 H11 F3 N2 O
• Calculated formula: C12 H11 F3 N2 O
• SMILES: c1(ccccc1[O-])C1C=C(NCC[NH+]=1)C(F)(F)F
• Title of publication: Enol-imino-Keto-enamine Tautomerism in a Diazepine Derivative: How Decisive Are the Intermolecular Interactions in the Equilibrium?
• Authors of publication: Rocha, Mariana; Gil, Diego M.; Echeverría, Gustavo A; Piro, Oscar E.; Jios, Jorge L.; Ulic, Sonia E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11042 - 11053
• a: 15.6241 ± 0.0005 Å
• b: 17.7725 ± 0.0007 Å
• c: 8.396 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2331.4 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No