Information card for entry 2004868

Structure parameters

• Chemical name: 1,5-anhydro-2,3-dideoxy-2-(guanin-9-yl)-D-arabino-hexitol
• Formula: C11 H15 N5 O4
• Calculated formula: C11 H15 N5 O4
• SMILES: [nH]1c(N)nc2c(c1=O)ncn2[C@H]1C[C@H](O)[C@@H](CO)OC1
• Title of publication: 1,5-Anhydro-2,3-dideoxy-2-(guanin-9-yl)-<small>D</small>-<i>arabino</i>-hexitol
• Authors of publication: Declercq, R.; Herdewijn, P.; Van Meervelt, L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1213 - 1215
• a: 5.76 ± 0.001 Å
• b: 11.043 ± 0.002 Å
• c: 18.974 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1206.9 ± 0.3 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.0961
• Goodness-of-fit parameter for all reflections: 1.086
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No