Information card for entry 7247853

Structure parameters

• Chemical name: dimethyl (14Z,11Z,3E,8E)-6-butyl-11H,11H-14,17-dioxa-6-aza-1,11(4,1)-ditriazola-2,10(1,4)-dibenzenacyclononadecaphane-3,8-diene-4,8-dicarboxylate
• Formula: C36 H43 N7 O6
• Calculated formula: C36 H43 N7 O6
• SMILES: c12ccc(cc1)c1cn(nn1)CCOCCOCCn1nnc(c1)c1ccc(cc1)C=C(C(=O)OC)CN(CCCC)CC(=C2)C(=O)OC
• Title of publication: A tri(ethylene glycol)-tethered Morita–Baylis–Hillman dimer in the formation of macrocyclic crown ether-paracyclophane hybrid structures
• Authors of publication: Saletti, Mario; Venditti, Jacopo; Paolino, Marco; Zacchei, Arianna; Giuliani, Germano; Giorgi, Gianluca; Bonechi, Claudia; Donati, Alessandro; Cappelli, Andrea
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 51
• Pages of publication: 35773 - 35780
• a: 10.9638 ± 0.0009 Å
• b: 22.3683 ± 0.0018 Å
• c: 14.3096 ± 0.0013 Å
• α: 90°
• β: 102.531 ± 0.008°
• γ: 90°
• Cell volume: 3425.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2632
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.692
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No