Information card for entry 2241861

Structure parameters

• Common name: 6-Fluoro-3-[2-(6-fluoro-3,4-dihydro-2<i>H</i>-1,3-benzoxazin-3-yl)ethyl]-\ 3,4-dihydro-2<i>H</i>-1,3-benzoxazine
• Chemical name: 3,3'-(Ethane-1,2-diyl)bis(6-fluoro-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
• Formula: C18 H18 F2 N2 O2
• Calculated formula: C18 H18 F2 N2 O2
• SMILES: C(N1COc2c(C1)cc(cc2)F)CN1COc2c(C1)cc(cc2)F
• Title of publication: Crystal structure and C—H···F hydrogen bonding in the fluorinated bis-benzoxazine: 3,3'-(ethane-1,2-diyl)bis(6-fluoro-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
• Authors of publication: Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1509 - 1511
• a: 7.0242 ± 0.0006 Å
• b: 6.2316 ± 0.0006 Å
• c: 17.1574 ± 0.0015 Å
• α: 90°
• β: 91.473 ± 0.007°
• γ: 90°
• Cell volume: 750.77 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes