Information card for entry 7127365

Structure parameters

• Formula: C12 H11 Br2 N O4
• Calculated formula: C12 H11 Br2 N O4
• SMILES: Brc1c(c(Br)c2c(COC2=O)c1CO)C(=O)N(C)C
• 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: 8.5662 ± 0.0006 Å
• b: 8.5847 ± 0.0006 Å
• c: 9.5341 ± 0.0006 Å
• α: 96.065 ± 0.002°
• β: 102.093 ± 0.002°
• γ: 95.978 ± 0.002°
• Cell volume: 675.95 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No