Information card for entry 4023596

Structure parameters

• Formula: C19 H16 N2 O2 S
• Calculated formula: C19 H16 N2 O2 S
• SMILES: S(c1c(OC)ccnc1)C(=O)N(c1ccccc1)c1ccccc1
• Title of publication: Soft Metal-Mediated Base Pairing with Novel Synthetic Nucleosides Possessing an O,S-Donor Ligand
• Authors of publication: Yusuke Takezawa; Kentaro Tanaka; Maiko Yori; Shohei Tashiro; Motoo Shiro; Mitsuhiko Shionoya
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6092 - 6098
• a: 8.3561 ± 0.0007 Å
• b: 12.8816 ± 0.0011 Å
• c: 16.2094 ± 0.0016 Å
• α: 102.745 ± 0.003°
• β: 96.79 ± 0.003°
• γ: 98.336 ± 0.002°
• Cell volume: 1663.3 ± 0.3 ų
• Cell temperature: 93.1 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 significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No