Information card for entry 7100116

Structure parameters

• Common name: 2-(4-cyanobenzyliden)-cycloheptan-1-one / permethylated-gamma- cyclodextrin
• Formula: C87 H143 N O41
• Calculated formula: C87 H143 N O41
• SMILES: c1c(ccc(C#N)c1)C=C1CCCCCC1=O.COC[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@@H](O[C@@H]4[C@H](OC)[C@@H](OC)[C@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@H](COC)[C@@H](O[C@H]8O[C@H](COC)[C@@H](O[C@@H]9[C@H](OC)[C@H]([C@@H]([C@H](O9)COC)O[C@H]([C@H](OC)[C@H]2OC)O1)OC)[C@@H]([C@H]8OC)OC)[C@@H]([C@H]7OC)OC)[C@H](OC)[C@H]6OC)COC)[C@@H]([C@H]5OC)OC)COC)[C@@H](COC)O4)[C@H](OC)[C@H]3OC)COC
• Title of publication: New synthesis of (Z,E)-2,7-bis(4-cyanobenzylidene)cycloheptan-1-one under stereospecific constraints induced by host-guest interactions
• Authors of publication: Arnaud Grandeury; Samuel Petit; Servane Coste; Gerard Coquerel; Cecile Perrio; Geraldine Gouhier
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 10.8191 ± 0.0007 Å
• b: 29.4126 ± 0.0019 Å
• c: 31.945 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10165.6 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No