Information card for entry 4028591

Structure parameters

• Formula: C14 H18 N2 O6
• Calculated formula: C14 H18 N2 O6
• SMILES: O1[C@@H](N2C(=O)NC(=O)C(=C2)C)[C@H]2OC[C@@]31[C@@]2(O)CCC[C@@H]3O
• Title of publication: A constrained Tricyclic Nucleic Acid Analogue of α-l-LNA: Investigating the Effects of Dual Conformational Restriction on Duplex Thermal Stability
• Authors of publication: Stephen Hanessian; Jernej Wagger; Bradley L. Merner; Robert D. Giacometti; Michael E. Østergaard; Eric E. Swayze; Punit P. Seth
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9064 - 9075
• a: 6.4711 ± 0.0004 Å
• b: 9.5163 ± 0.0006 Å
• c: 27.7291 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1707.58 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0354
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No