Information card for entry 7226604

Structure parameters

• Formula: C19 H19 N O2
• Calculated formula: C19 H19 N O2
• SMILES: O1[C@@H]2N(CCc3ccccc23)[C@@H](C1)CC(=O)c1ccccc1.O1[C@H]2N(CCc3ccccc23)[C@H](C1)CC(=O)c1ccccc1
• Title of publication: Tandem additions of 3,4-dihydroisoquinolines to γ-hydroxy -α,β-unsaturated ketones: a green and new access to oxazolo[2,3-a]tetrahydroisoquinolines
• Authors of publication: Huang, Sheng-Han; Shih, Yu-Wei; Huang, Wen-Tse; Li, Deng-Hong; Yang, Te-Fang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.0476 ± 0.0005 Å
• b: 8.1366 ± 0.0005 Å
• c: 23.2624 ± 0.0014 Å
• α: 90°
• β: 94.493 ± 0.002°
• γ: 90°
• Cell volume: 1518.54 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No