Information card for entry 7104175

Structure parameters

• Formula: C15 H20 N4 O4
• Calculated formula: C15 H20 N4 O4
• SMILES: [nH]1c(nc2c(c1=O)cc([nH]2)CC(=O)OCC)NC(=O)C(C)(C)C
• Title of publication: Molecular recognition of a thymine bulge by a high affinity, deazaguanine-based hydrogen-bonding ligand.
• Authors of publication: Ong, Hugo C; Arambula, Jonathan F; Rao Ramisetty, Sreenivasa; Baranger, Anne M; Zimmerman, Steven C
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 668 - 670
• a: 10.566 ± 0.005 Å
• b: 11.898 ± 0.006 Å
• c: 13.224 ± 0.006 Å
• α: 90°
• β: 93.221 ± 0.007°
• γ: 90°
• Cell volume: 1659.9 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.168
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No