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Information card for entry 4111333
Preview
Coordinates | 4111333.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H20 I N O3 |
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Calculated formula | C17 H20 I N O3 |
SMILES | Ic1cc2[C@@H]3[C@H](Nc2cc1)[C@H]([C@@H]1CCCO[C@@H]31)C(=O)OCC |
Title of publication | C-2/C-3 Annulation and C-2 Alkylation of Indoles with 2-Alkoxycyclopropanoate Esters |
Authors of publication | Barbora Bajtos; Ming Yu; Hongda Zhao; Brian L. Pagenkopf |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 9631 - 9634 |
a | 12.3471 ± 0.0005 Å |
b | 5.4389 ± 0.0002 Å |
c | 12.4747 ± 0.0005 Å |
α | 90° |
β | 95.172 ± 0.003° |
γ | 90° |
Cell volume | 834.32 ± 0.06 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0529 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.1086 |
Weighted residual factors for all reflections included in the refinement | 0.1138 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
Diffraction radiation wavelength | 0.7107 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/4111333.html
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Users of the data should acknowledge the original authors of the
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