Information card for entry 7157539

Structure parameters

• Formula: C25 H16 F3 N3 O5
• Calculated formula: C25 H16 F3 N3 O5
• SMILES: c12C(=O)c3ccccc3C(=O)c1c(c(c1ccc(C(F)(F)F)cc1)[nH]2)C1C(=O)N(C)C(=O)N(C)C1=O
• Title of publication: One-pot synthesis of pyrimidine linked naphthoquinone-fused pyrroles by iodine-mediated multicomponent reactions.
• Authors of publication: Panday, Anoop Kumar; Ali, Danish; Choudhury, Lokman H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4997 - 5007
• a: 12.391 ± 0.007 Å
• b: 8.165 ± 0.005 Å
• c: 21.573 ± 0.012 Å
• α: 90°
• β: 94.106 ± 0.014°
• γ: 90°
• Cell volume: 2177 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2596
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No