Information card for entry 1572046

Structure parameters

• Formula: C30 H35 Cl2 N7 O2
• Calculated formula: C30 H35 Cl2 N7 O2
• SMILES: ClCCl.O(c1c2N(c3nc(nc(Oc4cc(c5nc(N(c1cc(c2)C(C)(C)C)C)ccc5)ccc4)n3)N(C)C)C)C
• Title of publication: Inherently chiral nor-heteracalixarenes: design and synthesis <i>via</i> enantioselective intramolecular Suzuki-Miyaura reaction.
• Authors of publication: Jiang, Yi-Fan; Tong, Shuo; Zhu, Jieping; Wang, Mei-Xiang
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 31
• Pages of publication: 12517 - 12522
• a: 10.1196 ± 0.0001 Å
• b: 10.2523 ± 0.0001 Å
• c: 15.3641 ± 0.0002 Å
• α: 90°
• β: 108.435 ± 0.001°
• γ: 90°
• Cell volume: 1512.21 ± 0.03 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No