Information card for entry 2224804

Structure parameters

• Common name: 7-Benzyloxymethyl-9-bromo-6-chloro-9-deazapurine
• Chemical name: 5-Benzyloxymethyl-7-bromo-4-chloro-5H-pyrrolo[3,2-d]pyrimidine
• Formula: C14 H11 Br Cl N3 O
• Calculated formula: C14 H11 Br Cl N3 O
• SMILES: Clc1ncnc2c1n(COCc1ccccc1)cc2Br
• Title of publication: 7-Benzyloxymethyl-9-bromo-6-chloro-9-deazapurine
• Authors of publication: Gainsford, Graeme J.; Mason, Jennifer M.; Gulab, Shivali A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o138
• a: 7.8999 ± 0.0002 Å
• b: 11.5023 ± 0.0004 Å
• c: 15.5571 ± 0.0005 Å
• α: 86.111 ± 0.002°
• β: 84.564 ± 0.002°
• γ: 89.037 ± 0.002°
• Cell volume: 1403.95 ± 0.08 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 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: 0.0764
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes