Information card for entry 1556176

Structure parameters

• Formula: C25 H19 N3 O3
• Calculated formula: C25 H19 N3 O3
• SMILES: O=N(=O)c1cc([C@@H]2[C@@H]([C@H]2c2ccccc2)C(=O)Nc2c3ncccc3ccc2)ccc1.O=N(=O)c1cc([C@H]2[C@H]([C@@H]2c2ccccc2)C(=O)Nc2c3ncccc3ccc2)ccc1
• 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: 18.0952 ± 0.0009 Å
• b: 10.2372 ± 0.0005 Å
• c: 21.8977 ± 0.001 Å
• α: 90°
• β: 94.54 ± 0.003°
• γ: 90°
• Cell volume: 4043.7 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No