Information card for entry 7150363

Structure parameters

• Common name: 5,6-Bis(trifluoromethyl)-2-methoxy-1H-1,3-diazepine
• Chemical name: 5,6-Bis(trifluoromethyl)-2-methoxy-1H-1,3-diazepine
• Formula: C8 H6 F6 N2 O
• Calculated formula: C8 H6 F6 N2 O
• SMILES: C1(=NC=C(C(=CN1)C(F)(F)F)C(F)(F)F)OC
• Title of publication: 1H-1,3-diazepines, 5H-1,3-diazepines, 1,3-diazepinones, and 2,4-diazabicyclo[3.2.0]heptenes.
• Authors of publication: Reisinger, Ales; Koch, Rainer; Bernhardt, Paul V.; Wentrup, Curt
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1227 - 1238
• a: 9.642 ± 0.007 Å
• b: 10.277 ± 0.007 Å
• c: 10.081 ± 0.007 Å
• α: 90°
• β: 91.89 ± 0.03°
• γ: 90°
• Cell volume: 998.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No