Information card for entry 1556179

Structure parameters

• Formula: C20 H18 N2 O2
• Calculated formula: C20 H18 N2 O2
• SMILES: O(C)c1ccc([C@@H]2[C@H](C(=O)Nc3c4ncccc4ccc3)C2)cc1.O(C)c1ccc([C@H]2[C@@H](C(=O)Nc3c4ncccc4ccc3)C2)cc1
• 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: 13.639 ± 0.003 Å
• b: 10.357 ± 0.002 Å
• c: 12.061 ± 0.002 Å
• α: 90°
• β: 106.519 ± 0.002°
• γ: 90°
• Cell volume: 1633.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No