Information card for entry 4021694

Structure parameters

• Formula: C81 H111 N9 O15 S3
• Calculated formula: C81 H105 N9 O15 S3
• SMILES: S(=O)(=O)(N(C)C)c1cc2Cc3cc(cc(Cc4cc(S(=O)(=O)N(C)C)cc(Cc5cc(cc(Cc6cc(S(=O)(=O)N(C)C)cc(Cc7cc(cc(Cc(c1)c2OC)c7OCc1nccn1C)C(C)(C)C)c6OC)c5OCc1nccn1C)C(C)(C)C)c4OC)c3OCc1nccn1C)C(C)(C)C.OC.OC.OC
• Title of publication: Ipso-Chlorosulfonylation of Calixarenes: A Powerful Tool for the Selective Functionalization of the Large Rim
• Authors of publication: David Coquière; Hélène Cadeau; Yannick Rondelez; Michel Giorgi; Olivia Reinaud
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4059 - 4065
• a: 37.2189 ± 0.0005 Å
• b: 25.8102 ± 0.0004 Å
• c: 22.6434 ± 0.0004 Å
• α: 90°
• β: 115.247 ± 0.001°
• γ: 90°
• Cell volume: 19674.1 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2169
• Residual factor for significantly intense reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.2893
• Weighted residual factors for all reflections included in the refinement: 0.3551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No