Information card for entry 7061479

Structure parameters

• Formula: C33 H22 N2
• Calculated formula: C33 H22 N2
• SMILES: n1c(nc(c2c3c4c5c(ccc4cc2)cccc5cc3)cc1c1ccc(cc1)C)c1ccccc1
• Title of publication: A practical and cost-effective approach to polysubstituted pyrimidine derivatives via DBU mediated redox isomerization of propargyl alcohol and subsequent N–C–N fragment condensation
• Authors of publication: De, Rimpa; Sengupta, Utsav; Savarimuthu, Antony; Misra, Souvik; Nanda, Jayanta; Bera, Mrinal K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 10603 - 10610
• a: 8.036 ± 0.018 Å
• b: 10.55 ± 0.02 Å
• c: 13.26 ± 0.03 Å
• α: 93.56 ± 0.05°
• β: 96.81 ± 0.04°
• γ: 94.96 ± 0.05°
• Cell volume: 1109 ± 4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.245
• Weighted residual factors for all reflections included in the refinement: 0.2891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No