Information card for entry 7157533

Structure parameters

• Formula: C20 H17 Br N2 O3
• Calculated formula: C20 H17 Br N2 O3
• SMILES: Brc1ccc(c2c1cccc2C(=O)OC(C)C)NC(=O)c1ccccn1
• Title of publication: Palladium-catalyzed C8-H alkoxycarbonylation of 1-naphthylamines with alkyl chloroformates.
• Authors of publication: Shi, Yaqi; Yang, Fan; Wu, Yangjie
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 4628 - 4637
• a: 16.6385 ± 0.0013 Å
• b: 14.3268 ± 0.0008 Å
• c: 7.7041 ± 0.0005 Å
• α: 90°
• β: 100.731 ± 0.007°
• γ: 90°
• Cell volume: 1804.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0755
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No