Information card for entry 2207910

Structure parameters

• Chemical name: Ethyl 2-({6-amino-2-(benzylsulfanyl)-5-[2-(ethoxycarbonyl)prop-2-enyl]pyrimidin- 4-yloxy}methyl)acrylate
• Formula: C23 H27 N3 O5 S
• Calculated formula: C23 H27 N3 O5 S
• Title of publication: Ethyl 2-({6-amino-2-(benzylsulfanyl)-5-[2-(ethoxycarbonyl)prop-2-enyl]pyrimidin-4-yloxy}methyl)acrylate
• Authors of publication: Gibson, Colin L.; Huggan, Judith K.; Kennedy, Alan R.; Suckling, Colin J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o324 - o326
• a: 7.3668 ± 0.0002 Å
• b: 11.5842 ± 0.0003 Å
• c: 14.57 ± 0.0004 Å
• α: 111.692 ± 0.002°
• β: 99.52 ± 0.002°
• γ: 93.076 ± 0.002°
• Cell volume: 1130.44 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes