Information card for entry 2005231

Structure parameters

• Formula: C23 H26 Cl2 N4 O3
• Calculated formula: C23 H26 Cl2 N4 O3
• SMILES: n1(Cc2c(Cl)cccc2Cl)c([C@@H]2CC(=O)CC2)nc2N(CCC)C(=O)N(CCC)C(=O)c12
• Title of publication: Nearly Centrosymmetric (<i>S</i>)-7-(2,6-Dichlorobenzyl)-8-(3-oxocyclopentyl)-1,3-dipropyl-7<i>H</i>-purine-2,6-dione
• Authors of publication: Bolte, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 1985 - 1987
• a: 8.814 ± 0.001 Å
• b: 10.329 ± 0.002 Å
• c: 13.248 ± 0.005 Å
• α: 74.19 ± 0.03°
• β: 88.31 ± 0.02°
• γ: 85.65 ± 0.02°
• Cell volume: 1157.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections: 0.2054
• Weighted residual factors for significantly intense reflections: 0.193
• Goodness-of-fit parameter for all reflections: 1.128
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No