Information card for entry 1504272

Structure parameters

• Common name: (<i>cR</i>)-11,17,23-tri-tert-butyl-5-((<i>S</i>)-4-isopropyl-4,5-dihydrooxazol-2-yl)-4-diphenylphosphoryl- 25,26,27,28-tetrapropoxycalix[4]arene
• Formula: C73 H98 Cl2 N O7 P
• Calculated formula: C73 H98 Cl2 N O7 P
• SMILES: P(=O)(c1ccccc1)(c1c2c(OCCC)c(cc1C1OC[C@@H](N=1)C(C)C)Cc1c(OCCC)c(cc(c1)C(C)(C)C)Cc1cc(cc(Cc3c(OCCC)c(cc(C(C)(C)C)c3)C2)c1OCCC)C(C)(C)C)c1ccccc1.OCC.ClCCl
• Title of publication: An asymmetric ortholithiation approach to inherently chiral calix[4]arenes.
• Authors of publication: Herbert, Simon A.; Arnott, Gareth E.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4986 - 4989
• a: 13.662 ± 0.0003 Å
• b: 20.5772 ± 0.0004 Å
• c: 24.4019 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6860 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No