Information card for entry 4037164

Structure parameters

• Formula: C31 H29 N O3 S
• Calculated formula: C31 H29 N O3 S
• SMILES: S(c1c(NC(=O)[C@@H](C(c2ccccc2)c2ccccc2)[C@H](OC(=O)C)c2ccccc2)cccc1)C.S(c1c(NC(=O)[C@H](C(c2ccccc2)c2ccccc2)[C@@H](OC(=O)C)c2ccccc2)cccc1)C
• 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: 13.9914 ± 0.0006 Å
• b: 9.7455 ± 0.0004 Å
• c: 19.645 ± 0.0007 Å
• α: 90°
• β: 93.161 ± 0.003°
• γ: 90°
• Cell volume: 2674.58 ± 0.19 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.147786
• Residual factor for significantly intense reflections: 0.063522
• Weighted residual factors for all reflections included in the refinement: 0.185048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996549
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No