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Information card for entry 1561779
Preview
| Coordinates | 1561779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H28 F3 N3 O3 |
|---|---|
| Calculated formula | C21 H28 F3 N3 O3 |
| Title of publication | An Integrated Console for Capsule-Based, Automated Organic Synthesis |
| Authors of publication | Jiang, Tuo; Bordi, Samuele; McMillan, Angus Erland; Chen, Kuang-Yen; Saito, Fumito; Nichols, Paula L.; Wanner, Benedikt M.; Bode, Jeffrey W. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 8.725 ± 0.0003 Å |
| b | 11.2299 ± 0.0006 Å |
| c | 12.2001 ± 0.0005 Å |
| α | 79.147 ± 0.004° |
| β | 80.009 ± 0.003° |
| γ | 73.949 ± 0.004° |
| Cell volume | 1118.85 ± 0.09 Å3 |
| Cell temperature | 250 ± 0.1 K |
| Ambient diffraction temperature | 250 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0768 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1412 |
| Weighted residual factors for all reflections included in the refinement | 0.1644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264175 (current) | 2021-04-15 | cif/ Adding structures of 1561778, 1561779 via cif-deposit CGI script. |
1561779.cif |
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Users of the data should acknowledge the original authors of the
structural data.