Information card for entry 4035738

Structure parameters

• Formula: C16 H13 Br Cl N O2
• Calculated formula: C16 H13 Br Cl N O2
• SMILES: Brc1ccc(C(Cl)C(=O)C(=O)N(c2ccccc2)C)cc1
• Title of publication: Synthesis of 3-Hydroxy-4-arylquinolin-2-ones Including Viridicatol via a Darzens Condensation/Friedel-Crafts Alkylation Strategy.
• Authors of publication: Mamedov, Vakhid A.; Mamedova, Vera L.; Kadyrova, Saniya F.; Galimullina, Venera R.; Khikmatova, Gul'naz Z.; Korshin, Dmitry E.; Gubaidullin, Aidar T.; Krivolapov, Dmitry B.; Rizvanov, Il'dar Kh; Bazanova, Olga B.; Sinyashin, Oleg G.; Latypov, Shamil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13132 - 13145
• a: 13.7083 ± 0.0011 Å
• b: 12.3985 ± 0.0009 Å
• c: 9.9543 ± 0.0009 Å
• α: 90°
• β: 106.045 ± 0.004°
• γ: 90°
• Cell volume: 1625.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2673
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No