Information card for entry 7218780

Structure parameters

• Chemical name: N-(7-benzyl-4-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N,4-dimethylbenzenesulfonamide
• Formula: C27 H24 N4 O2 S
• Calculated formula: C27 H24 N4 O2 S
• SMILES: n1cnc2c(c1c1ccccc1)cc(n2Cc1ccccc1)N(S(=O)(=O)c1ccc(cc1)C)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: 20.7725 ± 0.0004 Å
• b: 10.3703 ± 0.0003 Å
• c: 22.3779 ± 0.0005 Å
• α: 90°
• β: 104.039 ± 0.002°
• γ: 90°
• Cell volume: 4676.6 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No