Information card for entry 2205172

Structure parameters

• Chemical name: Benzyl 2-amino-6-chloro-9H-purine-9-carboxylate
• Formula: C13 H10 Cl N5 O2
• Calculated formula: C13 H10 Cl N5 O2
• SMILES: n1c(N)nc2c(c1Cl)ncn2C(=O)OCc1ccccc1
• Title of publication: Benzyl 2-amino-6-chloro-9<i>H</i>-purine-9-carboxylate
• Authors of publication: Adebambo, Kassim F.; Howarth, Nicola; Rosair, Georgina M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o486 - o488
• a: 9.2724 ± 0.0005 Å
• b: 11.7943 ± 0.0006 Å
• c: 24.4404 ± 0.0011 Å
• α: 90°
• β: 99.18 ± 0.002°
• γ: 90°
• Cell volume: 2638.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes