Information card for entry 4516009

Structure parameters

• Chemical name: 1-(7-benzyl-4-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)pyrrolidine-2,5-dione
• Formula: C23 H18 N4 O2
• Calculated formula: C23 H18 N4 O2
• SMILES: n1cnc2c(c1c1ccccc1)cc(n2Cc1ccccc1)N1C(=O)CCC1=O
• Title of publication: C-H Imidation of 7-Deazapurines.
• Authors of publication: Sabat, Nazarii; Poštová Slavětínská, Lenka; Klepetářová, Blanka; Hocek, Michal
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 4674 - 4678
• a: 6.07198 ± 0.00018 Å
• b: 26.2431 ± 0.0007 Å
• c: 11.6359 ± 0.0003 Å
• α: 90°
• β: 96.071 ± 0.002°
• γ: 90°
• Cell volume: 1843.75 ± 0.09 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No