Information card for entry 1571357

Structure parameters

• Formula: C45 H43 N9 O4
• Calculated formula: C45 H43 N9 O4
• SMILES: c1(c2cc(cc1N(C)c1nc(nc(n1)OCc1ccccc1)Oc1cc(ccc1)Nc1nc(nc(n1)OCc1ccccc1)N2C)C(C)(C)C)OCc1ccccc1
• Title of publication: <i>De novo</i> synthesis of inherently chiral heteracalix[4]aromatics from enantioselective macrocyclization enabled by chiral phosphoric acid-catalyzed intramolecular S_NAr reaction.
• Authors of publication: Li, Xing-Chi; Cheng, Ying; Wang, Xu-Dong; Tong, Shuo; Wang, Mei-Xiang
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 3610 - 3615
• a: 10.0108 ± 0.0002 Å
• b: 12.9368 ± 0.0003 Å
• c: 17.2186 ± 0.0004 Å
• α: 105.174 ± 0.002°
• β: 98.881 ± 0.002°
• γ: 107.685 ± 0.002°
• Cell volume: 1983.04 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No