Information card for entry 7218781

Structure parameters

• Chemical name: N-(7-benzyl-4-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-methyl-2-nitrobenzenesulfonamide
• Formula: C26 H21 N5 O4 S
• Calculated formula: C26 H21 N5 O4 S
• SMILES: O=S(=O)(N(c1cc2c(ncnc2c2ccccc2)n1Cc1ccccc1)C)c1c(cccc1)N(=O)=O
• 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: 12.8359 ± 0.0002 Å
• b: 14.6425 ± 0.0002 Å
• c: 16.3039 ± 0.0003 Å
• α: 81.5862 ± 0.0013°
• β: 70.0238 ± 0.0015°
• γ: 67.3666 ± 0.0015°
• Cell volume: 2657.76 ± 0.08 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0463
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9677
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No