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Information card for entry 1550702
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Coordinates | 1550702.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H19 Br N2 O3 |
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Calculated formula | C22 H19 Br N2 O3 |
SMILES | Brc1ccc([C@H]2[C@@]3(C(=O)N(N=C3C)c3ccccc3)CC(=C2C(=O)O)C)cc1 |
Title of publication | Proline Bulky Substituents Consecutively Act as Steric Hindrances and Directing Groups in a Michael/Conia-Ene Cascade Reaction under Synergistic Catalysis |
Authors of publication | Putatunda, Salil; Alegre-Requena, Juan V; Meazza, Marta; Franc, Michael; Rohalova, Dominika; Vemuri, Pooja Y.; Císařová, Ivana; Herrera, Raquel P.; Rios, Ramon; Vesely, Jan |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 10.3176 ± 0.0003 Å |
b | 10.5583 ± 0.0003 Å |
c | 18.2395 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1986.94 ± 0.1 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0254 |
Residual factor for significantly intense reflections | 0.0225 |
Weighted residual factors for significantly intense reflections | 0.0549 |
Weighted residual factors for all reflections included in the refinement | 0.0561 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1550702.html
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