Information card for entry 1516221

Structure parameters

• Formula: C12 H18.66667 N2 O7.33333
• Calculated formula: C12 H18.6667 N2 O7.33333
• SMILES: O1[C@@H](N2C(=O)NC(=O)C(=C2)C)[C@@H]2OC[C@]1([C@@H](O)C2)CO.O.O
• Title of publication: Design, Synthesis, and Properties of Boat-Shaped Glucopyranosyl Nucleic Acid
• Authors of publication: Mori, Kazuto; Kodama, Tetsuya; Obika, Satoshi
• Journal of publication: Organic Letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6050 - 6053
• a: 14.0044 ± 0.0003 Å
• b: 8.34399 ± 0.00015 Å
• c: 18.0791 ± 0.0004 Å
• α: 90°
• β: 102.479 ± 0.0007°
• γ: 90°
• Cell volume: 2062.68 ± 0.07 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Duplicate of: 1502569
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No