Information card for entry 7151541

Structure parameters

• Chemical name: 7-Fluoro-4-(4-fluorophenyl)-1-methylbenzo[f][1,4]diazepine-2,3-dicarboxylic anhydride
• Formula: C18 H12 F2 N2 O3
• Calculated formula: C18 H12 F2 N2 O3
• SMILES: Fc1ccc(N2C3=C(N(c4c(C2)cc(F)cc4)C)C(=O)OC3=O)cc1
• Title of publication: The surprising nucleophilic addition of aminochlorocarbenes to diethyl acetylenedicarboxylate and to oxalyl chloride: quinolines and benzo[1,4]diazepines from N-alkylformanilides and oxalyl chloride in the presence of H�nig's base
• Authors of publication: Cheng, Ying; Yang, Hua; Meth-Cohn, Otto
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 20
• Pages of publication: 3605
• a: 15.752 ± 0.006 Å
• b: 11.767 ± 0.004 Å
• c: 8.688 ± 0.003 Å
• α: 90°
• β: 103.607 ± 0.007°
• γ: 90°
• Cell volume: 1565.2 ± 1 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: 0.2534
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No