Information card for entry 2204250

Structure parameters

• Chemical name: 5-tert-Butyl-2-(N,N-dimethylaminocarbonylthio)isophthalaldehyde
• Formula: C15 H19 N O3 S
• Calculated formula: C15 H19 N O3 S
• SMILES: S(c1c(cc(cc1C=O)C(C)(C)C)C=O)C(=O)N(C)C
• Title of publication: 5-<i>tert</i>-Butyl-2-(<i>N</i>,<i>N</i>-dimethylaminocarbonylthio)isophthalaldehyde
• Authors of publication: McKenzie, Christine, J.; Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1525 - o1526
• a: 8.583 ± 0.0002 Å
• b: 18.5242 ± 0.0004 Å
• c: 9.3889 ± 0.0002 Å
• α: 90°
• β: 93.359 ± 0.001°
• γ: 90°
• Cell volume: 1490.21 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes