Information card for entry 2011961

Structure parameters

• Formula: C10 H13.5 N4 O3.75 S
• Calculated formula: C10 H13.5 N4 O3.75 S
• SMILES: O1[C@H](CSC[C@H]1CO)n1cnc2c(=O)[nH]cnc12.O
• Title of publication: 9(<i>R</i>)-[6(<i>R</i>)-Hydroxymethyl-1-oxa-4-thiacyclohexan-2-yl]hypoxanthine‒water (4/3), a nucleoside analogue
• Authors of publication: Mazumder, G.; De, M.; Mazumder, S. K.; Mukhopadhyay, A.; Das, A. K.; Van Aerschot, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 560 - 561
• a: 7.995 ± 0.002 Å
• b: 9.261 ± 0.002 Å
• c: 18.062 ± 0.002 Å
• α: 98.29 ± 0.01°
• β: 94.47 ± 0.01°
• γ: 101.21 ± 0.01°
• Cell volume: 1290.4 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections: 0.1545
• Weighted residual factors for significantly intense reflections: 0.1535
• Goodness-of-fit parameter for all reflections: 0.958
• Goodness-of-fit parameter for significantly intense reflections: 1.135
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No