Information card for entry 4037315

Structure parameters

• Chemical name: diethyl (4-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phosphonate
• Formula: C10 H13 Cl N3 O3 P
• Calculated formula: C10 H13 Cl N3 O3 P
• SMILES: Clc1ncnc2c1[nH]c(P(=O)(OCC)OCC)c2
• 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: 8.5724 ± 0.0016 Å
• b: 9.5217 ± 0.0011 Å
• c: 10.0248 ± 0.0018 Å
• α: 64.703 ± 0.014°
• β: 65.55 ± 0.017°
• γ: 85.194 ± 0.012°
• Cell volume: 669.1 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0998
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3193
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No