Information card for entry 7127364

Structure parameters

• Formula: C24 H22 Br2 N2 O2
• Calculated formula: C24 H22 Br2 N2 O2
• SMILES: Brc1c(C(=O)N(C)C)c(Br)c(c(c2ccccc2)c1C(=O)N(C)C)c1ccccc1
• Title of publication: Intermolecular cyclotrimerization of haloketoalkynes and internal alkynes: facile access to arenes and phthalides.
• Authors of publication: Silvestri, A. P.; Oakdale, J. S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 87
• Pages of publication: 13417 - 13420
• a: 6.0728 ± 0.0008 Å
• b: 24.305 ± 0.002 Å
• c: 15.0006 ± 0.0014 Å
• α: 90°
• β: 98.929 ± 0.004°
• γ: 90°
• Cell volume: 2187.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No