Information card for entry 1571361

Structure parameters

• Formula: C36.25 H42 N9 O4.5
• Calculated formula: C36.25 H41 N9 O4.5
• 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: 17.0775 ± 0.0001 Å
• b: 17.0775 ± 0.0001 Å
• c: 48.3005 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12199.2 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 180
• Hermann-Mauguin space group symbol: P 62 2 2
• Hall space group symbol: P 62 2 (0 0 4)
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No