Information card for entry 1556175

Structure parameters

• Formula: C17 H16 N2 O3 S
• Calculated formula: C17 H16 N2 O3 S
• SMILES: S(c1c(NC(=O)[C@H]2[C@@H](c3ccc(N(=O)=O)cc3)C2)cccc1)C.S(c1c(NC(=O)[C@@H]2[C@H](c3ccc(N(=O)=O)cc3)C2)cccc1)C
• Title of publication: Auxiliary-enabled Pd-catalyzed direct arylation of methylene C(sp3)-H bond of cyclopropanes: highly diastereoselective assembling of di- and trisubstituted cyclopropanecarboxamides.
• Authors of publication: Parella, Ramarao; Gopalakrishnan, Bojan; Babu, Srinivasarao Arulananda
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 3238 - 3241
• a: 12.587 ± 0.003 Å
• b: 8.748 ± 0.002 Å
• c: 14.954 ± 0.003 Å
• α: 90°
• β: 90.12°
• γ: 90°
• Cell volume: 1646.6 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No