Information card for entry 4027210

Structure parameters

• Formula: C19 H26 N2 O8
• Calculated formula: C19 H26 N2 O8
• SMILES: [C@@]12(C[C@@]3(C[C@@]3([C@H]1O[C@H](C2)N1C(=O)NC(=O)C(=C1)C)O)CC(=O)OCC)O.C(=O)(C)OCC
• Title of publication: Synthesis, Pairing, and Cellular Uptake Properties of C(6')-Functionalized Tricyclo-DNA
• Authors of publication: Jory Lietard; Christian J. Leumann
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4566 - 4577
• a: 36.7114 ± 0.0004 Å
• b: 36.7114 ± 0.0004 Å
• c: 6.5334 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8805.24 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No