Information card for entry 7155571

Structure parameters

• Formula: C20 H23 N O3
• Calculated formula: C20 H23 N O3
• SMILES: O1c2ccccc2[C@@H](Nc2ccc(OC)cc2)[C@H]2CCCC[C@@]12O.O1c2ccccc2[C@H](Nc2ccc(OC)cc2)[C@@H]2CCCC[C@]12O
• Title of publication: Multicomponent Reaction through Cooperative Trio Catalysis Incorporating Enamine, Brønsted Acid and Metal Lewis Acid Catalysis: A Concise Route to Access Chromans
• Authors of publication: Karunaratne, Chamini; Sarkisian, Ryan G.; Reeves, Jennifer; Deng, Yongming; Wheeler, Kraig A.; Wang, Hong
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 11.682 ± 0.0006 Å
• b: 7.2674 ± 0.0004 Å
• c: 20.0741 ± 0.001 Å
• α: 90°
• β: 103.443 ± 0.004°
• γ: 90°
• Cell volume: 1657.55 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0935
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No