Information card for entry 4037317

Structure parameters

• Chemical name: diethyl (2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phosphonate
• Formula: C10 H14 Cl N4 O3 P
• Calculated formula: C10 H14 Cl N4 O3 P
• SMILES: n1c(nc2c(c1Cl)cc([nH]2)P(=O)(OCC)OCC)N
• Title of publication: C-H Phosphonation of Pyrrolopyrimidines: Synthesis of Substituted 7- and 9-Deazapurine-8-phosphonate Derivatives.
• Authors of publication: Sabat, Nazarii; Poštová Slavětínská, Lenka; Klepetářová, Blanka; Hocek, Michal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 9507 - 9514
• a: 8.221 ± 0.003 Å
• b: 10.018 ± 0.003 Å
• c: 10.186 ± 0.004 Å
• α: 113.6 ± 0.02°
• β: 94.47 ± 0.03°
• γ: 109.16 ± 0.02°
• Cell volume: 704.6 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1363
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No