Information card for entry 1546096

Structure parameters

• Formula: C21 H19 N O4
• Calculated formula: C21 H19 N O4
• SMILES: O1C[C@]2(N(=O)=O)[C@@H](C(=C[C@@H]([C@H]2c2ccccc12)C)C=O)c1ccccc1
• Title of publication: Asymmetric Synthesis of Functionalized Tricyclic Chromanes via an Organocatalytic Triple Domino Reaction.
• Authors of publication: Kumar, Mukesh; Chauhan, Pankaj; Valkonen, Arto; Rissanen, Kari; Enders, Dieter
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 3025 - 3028
• a: 8.3201 ± 0.0002 Å
• b: 7.3604 ± 0.0002 Å
• c: 14.5839 ± 0.0003 Å
• α: 90°
• β: 105.938 ± 0.002°
• γ: 90°
• Cell volume: 858.78 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No