Information card for entry 7151641

Structure parameters

• Formula: C22 H23 N3 O5 S
• Calculated formula: C22 H23 N3 O5 S
• Title of publication: Pyrrolyl-, 2-(2-thienyl)pyrrolyl- and 2,5-bis(2-thienyl)pyrrolyl-nucleosides: synthesis, molecular and electronic structure, and redox behaviour of C5-thymidine derivatives.
• Authors of publication: Galindo, Miguel A.; Hannant, Jennifer; Harrington, Ross W.; Clegg, William; Horrocks, Benjamin R.; Pike, Andrew R.; Houlton, Andrew
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1555 - 1564
• a: 8.0959 ± 0.0004 Å
• b: 5.7246 ± 0.0003 Å
• c: 22.417 ± 0.0009 Å
• α: 90°
• β: 95.369 ± 0.004°
• γ: 90°
• Cell volume: 1034.38 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No