Information card for entry 4037163

Structure parameters

• Formula: C34 H31 N2 O3 S
• Calculated formula: C34 H31 N2 O3 S
• SMILES: s1c(ccc1)[C@@H](OC(=O)C)[C@H](C(c1ccc(cc1)C)c1ccc(cc1)C)C(=O)Nc1c2ncccc2ccc1.O.s1c(ccc1)[C@H](OC(=O)C)[C@@H](C(c1ccc(cc1)C)c1ccc(cc1)C)C(=O)Nc1c2ncccc2ccc1.O
• Title of publication: Diastereoselective Pd(II)-Catalyzed sp³ C-H Arylation Followed by Ring Opening of Cyclopropanecarboxamides: Construction of anti β-Acyloxy Carboxamide Derivatives.
• Authors of publication: Gopalakrishnan, Bojan; Mohan, Sruthi; Parella, Ramarao; Babu, Srinivasarao Arulananda
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 8988 - 9005
• a: 9.8019 ± 0.0003 Å
• b: 10.9059 ± 0.0004 Å
• c: 14.889 ± 0.003 Å
• α: 88.7 ± 0.04°
• β: 76.55 ± 0.04°
• γ: 65.55 ± 0.03°
• Cell volume: 1404.3 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1596
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.2717
• Weighted residual factors for all reflections included in the refinement: 0.3112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5759
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No