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Information card for entry 4518776
Preview
| Coordinates | 4518776.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H22 Cl N O3 |
|---|---|
| Calculated formula | C13 H22 Cl N O3 |
| Title of publication | The <sup>1</sup>H NMR Spectroscopic Effect of Steric Compression Is Found in [3.3.1]Oxa- and Azabicycles and Their Analogues. |
| Authors of publication | Zeng, Ziyu; Kociok-Köhn, Gabriele; Woodman, Timothy J.; Rowan, Michael G.; Blagbrough, Ian S. |
| Journal of publication | ACS omega |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 19 |
| Pages of publication | 12769 - 12786 |
| a | 14.0556 ± 0.0003 Å |
| b | 8.4265 ± 0.0002 Å |
| c | 23.4225 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2774.15 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0465 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265736 (current) | 2021-06-03 | cif/ Adding structures of 4518776 via cif-deposit CGI script. |
4518776.cif |
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Users of the data should acknowledge the original authors of the
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