Information card for entry 2212325

Structure parameters

• Chemical name: 2,4,6-Tris{[(S)-1-hydroxy-3-methylbutan-2-ylamino]methylene}cyclohexane- 1,3,5-trione
• Formula: C24 H39 N3 O6
• Calculated formula: C24 H39 N3 O6
• SMILES: OC[C@H](C(C)C)NC=C1C(=O)C(=CN[C@@H](C(C)C)CO)C(=O)C(=CN[C@@H](C(C)C)CO)C1=O
• Title of publication: 2,4,6-Tris{[(<i>S</i>)-1-hydroxy-3-methylbutan-2-ylamino]methylene}cyclohexane-1,3,5-trione
• Authors of publication: Suresh, P.; Babu Varghese; Varadarajan, T. K.; Viswanathan, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o984 - o986
• a: 16.7989 ± 0.0012 Å
• b: 11.2993 ± 0.0014 Å
• c: 16.9258 ± 0.0012 Å
• α: 90°
• β: 110.19 ± 0.005°
• γ: 90°
• Cell volume: 3015.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes