Information card for entry 4117191

Structure parameters

• Common name: 2-deoxy-7-hydroxymethyl-7-deazaadenosine
• Formula: C12 H20 N4 O6
• Calculated formula: C12 H20 N4 O6
• SMILES: n1cnc2c(c1N)c(cn2[C@H]1C[C@@H]([C@H](O1)CO)O)CO.O.O
• Title of publication: 2'-Deoxy-7-(hydroxymethyl)-7-deazaadenosine: A New Analogue to Model Structural Water in the Major Groove of DNA
• Authors of publication: Jason K. Rockhill; Scott R. Wilson; Richard I. Gumport
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 10065 - 10068
• a: 7.0764 ± 0.0011 Å
• b: 8.0669 ± 0.0013 Å
• c: 24.681 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1408.9 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 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: 0.104
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections: 0.2016
• Weighted residual factors for significantly intense reflections: 0.175
• Goodness-of-fit parameter for all reflections: 1.168
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No