Information card for entry 1555396

Structure parameters

• Formula: C13 H20 N2 O7
• Calculated formula: C13 H20 N2 O7
• SMILES: O1c2n(cc(c(=O)n2)C)[C@@H]2O[C@@H]([C@@H](O)[C@@H](O)[C@H]1C2)CO.OC
• Title of publication: Seven-Membered Ring Nucleoside Analogues: Stereoselective Synthesis and Studies on Their Conformational Properties.
• Authors of publication: Habibian, Maryam; Martínez-Montero, Saúl; Portella, Guillem; Chua, Zhijie; Bohle, D. Scott; Orozco, Modesto; Damha, Masad J.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5416 - 5419
• a: 7.5247 ± 0.0004 Å
• b: 13.1309 ± 0.0007 Å
• c: 15.066 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1488.61 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0376
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No