Information card for entry 1571358

Structure parameters

• Chemical name: lxc-200-3
• Formula: C40 H40 Br N9 O4
• Calculated formula: C40 H40 Br N9 O4
• 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: 11.1997 ± 0.0001 Å
• b: 11.6776 ± 0.0002 Å
• c: 15.8142 ± 0.0003 Å
• α: 74.25 ± 0.002°
• β: 73.224 ± 0.001°
• γ: 70.731 ± 0.002°
• Cell volume: 1833.45 ± 0.06 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No