Information card for entry 1503198

Structure parameters

• Common name: compound 7a
• Chemical name: 4,16-dimethoxy-10,12,22,24-tetranitro-2,8,14,20-tetraazacalix[4]arene
• Formula: C29 H26 N8 O11
• Calculated formula: C29 H26 N8 O11
• SMILES: c12c(ccc(c1)Nc1c(cc(c(c1)Nc1c(ccc(c1)Nc1c(cc(c(c1)N2)N(=O)=O)N(=O)=O)OC)N(=O)=O)N(=O)=O)OC.C(=O)(C)C
• Title of publication: Synthesis of inherently chiral azacalix[4]arenes and diazadioxacalix[4]arenes.
• Authors of publication: Katz, Jeffrey L.; Tschaen, Brittany A.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 4300 - 4303
• a: 15.196 ± 0.003 Å
• b: 11.833 ± 0.003 Å
• c: 16.715 ± 0.004 Å
• α: 90°
• β: 107.475 ± 0.004°
• γ: 90°
• Cell volume: 2866.9 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No