Information card for entry 7128464

Structure parameters

• Formula: C22 H18 O3
• Calculated formula: C22 H18 O3
• SMILES: COc1ccc(cc1)C1(C(=O)OC)C(=C1)c1ccc2c(c1)cccc2
• Title of publication: Borane catalysed cyclopropenation of arylacetylenes.
• Authors of publication: Stefkova, Katarina; Heard, Matthew J.; Dasgupta, Ayan; Melen, Rebecca L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 55
• Pages of publication: 6736 - 6739
• a: 29.133 ± 0.002 Å
• b: 5.3113 ± 0.0003 Å
• c: 22.585 ± 0.0013 Å
• α: 90°
• β: 107.704 ± 0.008°
• γ: 90°
• Cell volume: 3329.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No