Information card for entry 7218778

Structure parameters

• Chemical name: N-(7-benzyl-5-chloro-4-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-methyl-2-nitrobenzenesulfonamide
• Formula: C26 H20 Cl N5 O4 S
• Calculated formula: C26 H20 Cl N5 O4 S
• SMILES: n1cnc2c(c1c1ccccc1)c(c(n2Cc1ccccc1)N(S(=O)(=O)c1c(cccc1)N(=O)=O)C)Cl
• Title of publication: Direct C‒H amination and C‒H chloroamination of 7-deazapurines
• Authors of publication: Sabat, Nazarii; Klečka, Martin; Slavětínská, Lenka; Klepetářová, Blanka; Hocek, Michal
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 107
• Pages of publication: 62140
• a: 10.3204 ± 0.0003 Å
• b: 10.7781 ± 0.0002 Å
• c: 22.4546 ± 0.0007 Å
• α: 90°
• β: 103.112 ± 0.003°
• γ: 90°
• Cell volume: 2432.6 ± 0.12 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• 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: 0.0377
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections included in the refinement: 0.0391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0325
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No