Information card for entry 1548366

Structure parameters

• Formula: C28 H21 N3 O5
• Calculated formula: C28 H21 N3 O5
• SMILES: O=C1N(C(=O)c2c1cccc2)[C@H]([C@H](C(=O)OC)c1ccccc1)C(=O)Nc1cccc2c1nccc2
• 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: 7.6735 ± 0.0005 Å
• b: 14.4087 ± 0.0011 Å
• c: 21.653 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2394.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0558
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No