Information card for entry 1505953

Structure parameters

• Formula: C41 H45 O6
• Calculated formula: C41 H45 O6
• SMILES: O=Cc1cc2Cc3cc(C=O)cc(c3OC)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)cc(c4)C(C)(C)C)OC)c3OC)C(C)(C)C
• Title of publication: Convenient direct synthesis of bisformylated calix[4]arenes via ipso substitution.
• Authors of publication: Chawla, H. M.; Pant, N.; Srivastava, Bindu; Upreti, Shailesh
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2237 - 2240
• a: 10.4391 ± 0.0019 Å
• b: 11.314 ± 0.002 Å
• c: 17.157 ± 0.003 Å
• α: 83.844 ± 0.003°
• β: 85.99 ± 0.003°
• γ: 63.167 ± 0.003°
• Cell volume: 1797.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.2212
• Weighted residual factors for all reflections included in the refinement: 0.2375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No