Information card for entry 7128465

Structure parameters

• Formula: C25 H18 O2
• Calculated formula: C25 H18 O2
• SMILES: c1(ccc2ccccc2c1)C1=CC1(C(=O)OC)c1cccc2ccccc12
• 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: 26.0464 ± 0.0011 Å
• b: 18.2137 ± 0.0008 Å
• c: 7.6051 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3607.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No