Information card for entry 4128369

Structure parameters

• Formula: C19 H19 Br O2
• Calculated formula: C19 H19 Br O2
• SMILES: Br/C(=C1\CCCOC1c1ccccc1)c1cccc(OC)c1
• Title of publication: Leveraging the Halo-Nazarov Cyclization for the Chemodivergent Assembly of Functionalized Haloindenes and Indanones.
• Authors of publication: Holt, Connor; Alachouzos, Georgios; Frontier, Alison J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 13
• Pages of publication: 5461 - 5469
• a: 7.76362 ± 0.00014 Å
• b: 21.0599 ± 0.0004 Å
• c: 9.84571 ± 0.00014 Å
• α: 90°
• β: 96.0573 ± 0.0015°
• γ: 90°
• Cell volume: 1600.8 ± 0.05 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No