Information card for entry 7158429

Structure parameters

• Formula: C33 H18 Br2 O
• Calculated formula: C33 H18 Br2 O
• SMILES: Brc1ccc(C#CC(=O)c2c(c3ccc4c(cccc4)c3C#Cc3ccc(Br)cc3)cccc2)cc1
• Title of publication: Ag(I)-Promoted homo-dimerization of 2-(alk-2-yn-1-onyl)-1-alkynylbenzenes <i>via</i> a [4 + 2] cycloaddition of benzopyrylium ions: access to structurally unique naphthalenes.
• Authors of publication: Baire, Beeraiah; Santhi, Jampani
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 247 - 251
• a: 13.5539 ± 0.0007 Å
• b: 17.8625 ± 0.0008 Å
• c: 12.4649 ± 0.0009 Å
• α: 90°
• β: 122.657 ± 0.002°
• γ: 90°
• Cell volume: 2540.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No