Information card for entry 4037162

Structure parameters

• Formula: C39 H41 N2 O3
• Calculated formula: C39 H41 N2 O3
• SMILES: N(c1c2c(cccn2)ccc1)C(=O)[C@H]([C@H](OC(=O)C)c1ccc(cc1)CC)C(c1ccc(CC)cc1)c1ccc(cc1)CC.N(c1c2c(cccn2)ccc1)C(=O)[C@@H]([C@@H](OC(=O)C)c1ccc(cc1)CC)C(c1ccc(CC)cc1)c1ccc(cc1)CC
• 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: 11.085 Å
• b: 12.4569 ± 0.0004 Å
• c: 13.1946 ± 0.0006 Å
• α: 82.61 ± 0.012°
• β: 78.913 ± 0.013°
• γ: 66.044 ± 0.009°
• Cell volume: 1631.35 ± 0.16 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2384
• Weighted residual factors for all reflections included in the refinement: 0.2582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No