Information card for entry 7127245

Structure parameters

• Formula: C43 H53 N O6
• Calculated formula: C42.998 H52.994 N O5.999
• Title of publication: Ketone transformation as a pathway to inherently chiral rigidified calix[4]arenes.
• Authors of publication: Tlustý, Martin; Spálovská, Dita; Kohout, Michal; Eigner, Václav; Lhoták, Pavel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 84
• Pages of publication: 12773 - 12776
• a: 12.9369 ± 0.0005 Å
• b: 17.1825 ± 0.0006 Å
• c: 17.9062 ± 0.0006 Å
• α: 90°
• β: 102.098 ± 0.0016°
• γ: 90°
• Cell volume: 3891.9 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections: 0.1082
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4217
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No