Information card for entry 7154430

Structure parameters

• Formula: C17 H12 Cl N O
• Calculated formula: C17 H12 Cl N O
• SMILES: c1(ccc(cc1)Cl)c1cc(c2ccccc2)[nH]c(=O)c1
• Title of publication: Divergent synthesis of 4,6-diarylated pyridin-2(1H)-ones from chalcones: novel access to 2,4,6-triaryl pyridines.
• Authors of publication: Khajuria, Rajni; Kannaboina, Prakash; Kapoor, Kamal K.; Gupta, Annah; Raina, Gaurav; Jassal, Amanpreet Kaur; Rana, Love Karan; Hundal, Maninder S.; Das, Parthasarathi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5944 - 5954
• a: 7.1491 ± 0.0006 Å
• b: 9.2336 ± 0.0009 Å
• c: 10.4719 ± 0.0009 Å
• α: 91.207 ± 0.004°
• β: 97.28 ± 0.003°
• γ: 90.918 ± 0.003°
• Cell volume: 685.42 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0546
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No