Information card for entry 1544936

Structure parameters

• Formula: C58 H59 Cl4 N5
• Calculated formula: C58 H59 Cl4 N5
• SMILES: ClCCCC1(c2[nH]c(C(c3ccccc3)(CCCCl)c3[nH]c(C(c4ccccc4)(CCCCl)c4[nH]c(cc4)C(c4[nH]c1cc4)(c1ccccc1)CCCCl)cc3)cc2)c1ccccc1.N#CC
• Title of publication: Stereoselective Synthesis of Lower and Upper Rim Functionalized Tetra-α Isomers of Calix[4]pyrroles.
• Authors of publication: Díaz-Moscoso, Alejandro; Hernández-Alonso, Daniel; Escobar, Luis; Arroyave, Frank A.; Ballester, Pablo
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 226 - 229
• a: 21.1993 ± 0.0019 Å
• b: 8.9364 ± 0.0009 Å
• c: 27.249 ± 0.003 Å
• α: 90°
• β: 108.488 ± 0.003°
• γ: 90°
• Cell volume: 4895.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2221
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No