Information card for entry 4031191

Structure parameters

• Formula: C18 H17 N O3
• Calculated formula: C18 H17 N O3
• SMILES: O=C(O)[C@@H](c1ccccc1)[C@]1(c2c(N(C)C1=O)cccc2)C.O=C(O)[C@H](c1ccccc1)[C@@]1(c2c(N(C)C1=O)cccc2)C
• Title of publication: Palladium-Catalyzed Heck-type Domino Cyclization and Carboxylation to Synthesize Carboxylic Acids by Utilizing Chloroform as the Carbon Monoxide Source.
• Authors of publication: Liu, Xianglei; Li, Bin; Gu, Zhenhua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7547 - 7554
• a: 7.8979 ± 0.0002 Å
• b: 7.0132 ± 0.0002 Å
• c: 27.3048 ± 0.0009 Å
• α: 90°
• β: 95.306 ± 0.003°
• γ: 90°
• Cell volume: 1505.92 ± 0.08 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0601
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No