Information card for entry 1546086

Structure parameters

• Formula: C15 H11 Cl O
• Calculated formula: C15 H11 Cl O
• SMILES: c1(ccccc1/C=C(c1ccccc1)/C=O)Cl
• Title of publication: Oxidative Trimerization of Amino Acids: Selective Synthesis of 2,3,5-Trisubstituted Pyridines.
• Authors of publication: Xiang, Jia-Chen; Cheng, Yan; Wang, Zi-Xuan; Ma, Jin-Tian; Wang, Miao; Tang, Bo-Cheng; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2997 - 3000
• a: 5.8858 ± 0.0004 Å
• b: 13.567 ± 0.001 Å
• c: 15.5282 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1239.97 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No