Information card for entry 7130524

Structure parameters

• Formula: C17 H20 O3
• Calculated formula: C17 H20 O3
• SMILES: O(C(=O)/C=C/C1=C(OC(C)CC1)c1ccccc1)CC
• 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: 8.831 ± 0.0004 Å
• b: 10.8732 ± 0.0004 Å
• c: 16.2743 ± 0.0009 Å
• α: 90°
• β: 103.292 ± 0.005°
• γ: 90°
• Cell volume: 1520.82 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No