Information card for entry 4023178

Structure parameters

• Formula: C12 H15 N O6
• Calculated formula: C12 H15 N O6
• SMILES: O[C@@H]1[C@H](O[C@@H](OCc2ccccc2N(=O)=O)C1)CO
• Title of publication: Photochemical Generation of Oligodeoxynucleotide Containing a C4'-Oxidized Abasic Site and Its Efficient Amine Modification: Dependence on Structure and Microenvironment
• Authors of publication: Kazuteru Usui; Mariko Aso; Mitsuhiro Fukuda; Hiroshi Suemune
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 241 - 248
• a: 5.214 ± 0.003 Å
• b: 6.055 ± 0.003 Å
• c: 19.48 ± 0.01 Å
• α: 90°
• β: 93.31 ± 0.02°
• γ: 90°
• Cell volume: 614 ± 0.5 ų
• Cell temperature: 123.1 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: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No