Information card for entry 4034146

Structure parameters

• Formula: C22 H15 Br N2 O3
• Calculated formula: C22 H15 Br N2 O3
• SMILES: Brc1c(c2ccccc2)c(N(=O)=O)c2ncc(c3ccccc3)cc2c1OC
• Title of publication: Synthesis of Quinolines and Isoquinolines via Site-Selective, Domino Benzannulation of 2- and 3-Chloropyridyl Ynones with Nitromethane.
• Authors of publication: Beesu, Mallesh; Mehta, Goverdhan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 13
• Pages of publication: 8731 - 8742
• a: 9.113 ± 0.0003 Å
• b: 12.457 ± 0.0005 Å
• c: 16.989 ± 0.0007 Å
• α: 90°
• β: 100.217 ± 0.002°
• γ: 90°
• Cell volume: 1898.02 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0744
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No