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Information card for entry 2240913
Preview
| Coordinates | 2240913.cif |
|---|---|
| Structure factors | 2240913.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>R</i>)-6-Fluoro-2-[(<i>S</i>)-oxiran-2-yl]chroman |
|---|---|
| Formula | C11 H11 F O2 |
| Calculated formula | C11 H11 F O2 |
| SMILES | c1(cc2c(cc1)O[C@H](CC2)[C@@H]1CO1)F |
| Title of publication | Crystal structure of (<i>R</i>)-6-fluoro-2-[(<i>S</i>)-oxiran-2-yl]chroman |
| Authors of publication | Rousselin, Yoann; Laureano, Hugo; Clavel, Alexandre |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o552 - o553 |
| a | 9.3742 ± 0.0003 Å |
| b | 4.76845 ± 0.00012 Å |
| c | 11.0212 ± 0.0003 Å |
| α | 90° |
| β | 114.202 ± 0.004° |
| γ | 90° |
| Cell volume | 449.35 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0323 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240913.cif 2240913.hkl |
| 140997 | 2015-07-08 | cif/ hkl/ Adding structures of 2240913 via cif-deposit CGI script. |
2240913.cif 2240913.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.