Information card for entry 1556177

Structure parameters

• Formula: C25 H20 N2 O
• Calculated formula: C25 H20 N2 O
• SMILES: O=C(Nc1c2ncccc2ccc1)C1[C@@H](c2ccccc2)[C@H]1c1ccccc1.O=C(Nc1c2ncccc2ccc1)C1[C@H](c2ccccc2)[C@@H]1c1ccccc1
• 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: 11.075 ± 0.003 Å
• b: 10.665 ± 0.003 Å
• c: 16.846 ± 0.005 Å
• α: 90°
• β: 100.97 ± 0.004°
• γ: 90°
• Cell volume: 1953.4 ± 1 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: 0.0955
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No