Information card for entry 2231497

Structure parameters

• Chemical name: <i>tert</i>-Butyl <i>N</i>-[3-hydroxy-1-phenyl-4-(pyrimidin-2- ylsulfanyl)butan-2-yl]carbamate monohydrate
• Formula: C19 H27 N3 O4 S
• Calculated formula: C19 H27 N3 O4 S
• SMILES: S(C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)c1ncccn1.O
• Title of publication: <i>tert</i>-Butyl <i>N</i>-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate
• Authors of publication: Gomes, Claudia R. B.; Vasconcelos, Thatyana R. A.; Vellasco, Jr, Walcimar T.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2313 - o2314
• a: 19.4238 ± 0.0007 Å
• b: 5.1275 ± 0.0002 Å
• c: 22.4815 ± 0.0008 Å
• α: 90°
• β: 114.319 ± 0.002°
• γ: 90°
• Cell volume: 2040.38 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes