Information card for entry 1548365

Structure parameters

• Formula: C29 H23 N3 O5
• Calculated formula: C29 H23 N3 O5
• SMILES: O=C1N(C(=O)c2ccccc12)[C@@H](C(=O)Nc1cccc2c1nccc2)[C@@H](c1ccccc1)C(=O)OCC
• Title of publication: Stereoselective alkoxycarbonylation of unactivated C(sp3)-H bonds with alkyl chloroformates via Pd(II)/Pd(IV) catalysis
• Authors of publication: Gang Liao; Xue-Song Yin; Kai Chen; Qi Zhang; Shuo-Qing Zhang; Bing-Feng Shi
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 12901
• a: 7.7318 ± 0.0004 Å
• b: 14.2451 ± 0.0008 Å
• c: 21.9203 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2414.3 ± 0.3 ų
• Cell temperature: 170.5 K
• Ambient diffraction temperature: 170.5 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: 0.0591
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No