Information card for entry 2242924

Structure parameters

• Chemical name: 3-[(6-Chloro-7<i>H</i>-purin-7-yl)methyl]cyclobutan-1-one
• Formula: C10 H9 Cl N4 O
• Calculated formula: C10 H9 Cl N4 O
• SMILES: Clc1ncnc2ncn(CC3CC(=O)C3)c12
• Title of publication: Crystal structures of the synthetic intermediate 3-[(6-chloro-7<i>H</i>-purin-7-yl)methyl]cyclobutan-1-one, and of two oxetanocin derivatives: 3-[(6-chloro-8,9-dihydro-7<i>H</i>-purin-7-yl)methyl]cyclobutan-1-ol and 3-[(6-chloro-9<i>H</i>-purin-9-yl)methyl]cyclobutan-1-ol
• Authors of publication: Yaseen, Ayat; Hassan, Muhammad Murtaza; Lee-Ruff, Edward; Audette, Gerald F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 732 - 737
• a: 11.9736 ± 0.0005 Å
• b: 6.8854 ± 0.0004 Å
• c: 12.2746 ± 0.0005 Å
• α: 90°
• β: 92.938 ± 0.004°
• γ: 90°
• Cell volume: 1010.63 ± 0.08 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes