Information card for entry 7130523

Structure parameters

• Formula: C28 H33 N O5 S
• Calculated formula: C28 H33 N O5 S
• SMILES: S(=O)(=O)(N1CC(=C(O[C@@H]2[C@@H]1CCCC2)c1ccc(cc1)C)/C=C/C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1CC(=C(O[C@H]2[C@H]1CCCC2)c1ccc(cc1)C)/C=C/C(=O)OCC)c1ccc(cc1)C
• Title of publication: Transposition of an acrylate moiety in TMSOTf-mediated reaction of alkynyl vinylogous carbonates gives heterocyclic dienes
• Authors of publication: Gharpure, Santosh J.; Fartade, Dipak J.; Gupta, Krishna S.; Patel, Raj K.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.7622 ± 0.0004 Å
• b: 14.0804 ± 0.0003 Å
• c: 16.2304 ± 0.0005 Å
• α: 90°
• β: 105.57 ± 0.003°
• γ: 90°
• Cell volume: 2589.38 ± 0.14 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No