Information card for entry 7150808

Structure parameters

• Formula: C18 H30 N4 O8 S2
• Calculated formula: C18 H30 N4 O8 S2
• SMILES: C1(=O)N(C=C(C(=O)N1)C)C[C@H](O)[C@@H](CN1C(=O)NC(=O)C(=C1)C)O.S(C)(=O)C.S(C)(C)=O
• Title of publication: Synthetic nucleic acid secondary structures containing the four stereoisomers of 1,4-bis(thymine-1-yl)butane-2,3-diol
• Authors of publication: Christensen, Mikkel S.; Bond, Andrew D.; Nielsen, Poul
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 81 - 91
• a: 5.224 ± 0.002 Å
• b: 9.313 ± 0.004 Å
• c: 12.558 ± 0.006 Å
• α: 101.76 ± 0.03°
• β: 91.68 ± 0.03°
• γ: 105 ± 0.03°
• Cell volume: 575.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.1169
• Weighted residual factors for significantly intense reflections: 0.2928
• Weighted residual factors for all reflections included in the refinement: 0.3156
• Goodness-of-fit parameter for all reflections included in the refinement: 3.024
• Diffraction radiation wavelength: 0.75 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No