Information card for entry 7055558

Structure parameters

• Formula: C27 H23 N O
• Calculated formula: C27 H23 N O
• SMILES: [C@H]1(c2c(ccc3ccccc23)O[C@H]2c3c(CCN12)cccc3)c1ccc(cc1)C.[C@@H]1(c2c(ccc3ccccc23)O[C@@H]2c3c(CCN12)cccc3)c1ccc(cc1)C
• Title of publication: Copper-catalyzed regio and diastereoselective three component C‒N, C‒C and C‒O bond forming reaction: oxidative sp3C‒H functionalization
• Authors of publication: Gupta, Kankatala S. V.; Ramana, Daggupati V.; Vinayak, Botla; Sridhar, Balasubramanian; Chandrasekharam, Malapaka
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 6389
• a: 11.3302 ± 0.0008 Å
• b: 10.5415 ± 0.0007 Å
• c: 16.9754 ± 0.0012 Å
• α: 90°
• β: 95.253 ± 0.001°
• γ: 90°
• Cell volume: 2019 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No