Information card for entry 4037316

Structure parameters

• Chemical name: diethyl (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phosphonate
• Formula: C10 H13 Cl N3 O3 P
• Calculated formula: C10 H13 Cl N3 O3 P
• SMILES: n1cnc2c(c1Cl)cc([nH]2)P(=O)(OCC)OCC
• 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: 7.8996 ± 0.0004 Å
• b: 8.2513 ± 0.0004 Å
• c: 10.2912 ± 0.0004 Å
• α: 93.736 ± 0.003°
• β: 97.778 ± 0.004°
• γ: 91.382 ± 0.004°
• Cell volume: 662.85 ± 0.05 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: 0.0513
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0633
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No