Information card for entry 7218779

Structure parameters

• Chemical name: N-(7-benzyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-methyl-2-nitrobenzenesulfonamide
• Formula: C21 H19 N5 O5 S
• Calculated formula: C21 H19 N5 O5 S
• SMILES: n1cnc2c(c1OC)cc(n2Cc1ccccc1)N(S(=O)(=O)c1c(cccc1)N(=O)=O)C
• 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: 8.0254 ± 0.0002 Å
• b: 8.5175 ± 0.0002 Å
• c: 16.5553 ± 0.0004 Å
• α: 76.069 ± 0.002°
• β: 76.692 ± 0.002°
• γ: 76.024 ± 0.002°
• Cell volume: 1047.93 ± 0.05 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8205
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No