Information card for entry 2241360

Structure parameters

• Chemical name: 3,4-Dimethyl 2-(<i>tert</i>-butylamino)-5-[2-oxo-4-(thiomorpholin-4-yl)-2<i>H</i>-chromen-3-yl]furan-3,4-dicarboxylate ethyl acetate hemisolvate
• Formula: C27 H32 N2 O8 S
• Calculated formula: C27 H32 N2 O8 S
• Title of publication: Crystal structure of 3,4-dimethyl 2-(<i>tert</i>-butylamino)-5-[2-oxo-4-(thiomorpholin-4-yl)-2<i>H</i>-chromen-3-yl]furan-3,4-dicarboxylate ethyl acetate hemisolvate
• Authors of publication: Moriguchi, Tetsuji; Jalli, Venkataprasad; Krishnamurthy, Suvratha; Tsuge, Akihiko; Yoza, Kenji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1003 - o1004
• a: 14.3733 ± 0.0017 Å
• b: 16.1159 ± 0.0019 Å
• c: 11.7019 ± 0.0014 Å
• α: 90°
• β: 95.007 ± 0.001°
• γ: 90°
• Cell volume: 2700.3 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes