Information card for entry 7127229

Structure parameters

• Chemical name: (E)-4-benzyl-7-benzylidene-6-(4-fluorophenyl)-1,4-diazabicyclo[4.2.0]oct-2-ene-5,8-dione
• Formula: C26 H19 F N2 O2
• Calculated formula: C26 H19 F N2 O2
• SMILES: c1(ccccc1)CN1C(=O)[C@@]2(C(=C\c3ccccc3)/C(=O)N2C=C1)c1ccc(cc1)F
• Title of publication: Synthesis of β- and γ-lactam fused dihydropyrazinones from Ugi adducts <i>via</i> a sequential ring construction strategy.
• Authors of publication: Singh, Sangh Priya; Tripathi, Shashank; Yadav, Anamika; Kant, Ruchir; Srivastava, Hemant Kumar; Srivastava, Ajay Kumar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 84
• Pages of publication: 12789 - 12792
• a: 9.0888 ± 0.0009 Å
• b: 10.564 ± 0.0011 Å
• c: 21.463 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2060.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No