Information card for entry 7154779

Structure parameters

• Formula: C47 H59 N6 O6.5
• Calculated formula: C47 H59 N6 O6.5
• SMILES: [C@H]12[C@@H](CCCC1)N=Cc1c(c(cc(c1)OC)C=N[C@H]1[C@H](N=Cc3c(c(cc(c3)OC)C=N[C@H]3[C@H](N=Cc4c(c(cc(c4)OC)C=N2)O)CCCC3)O)CCCC1)O.CCOCC
• Title of publication: Readily prepared inclusion forming chiral calixsalens.
• Authors of publication: Janiak, Agnieszka; Petryk, Małgorzata; Barbour, Leonard J.; Kwit, Marcin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 669 - 673
• a: 11.231 ± 0.0003 Å
• b: 16.5478 ± 0.0004 Å
• c: 16.658 ± 0.0004 Å
• α: 60.773 ± 0.002°
• β: 70.814 ± 0.002°
• γ: 73.664 ± 0.002°
• Cell volume: 2524.11 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No