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Information card for entry 7150864
Preview
| Coordinates | 7150864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H12 F3 N3 O5 |
|---|---|
| Calculated formula | C17 H12 F3 N3 O5 |
| SMILES | O1[C@H]2[C@@H]3N4N([C@]([C@@]12C(=O)OC)(C=C3)C(F)(F)F)C(=O)N(C4=O)c1ccccc1.O1[C@@H]2[C@H]3N4N([C@@]([C@]12C(=O)OC)(C=C3)C(F)(F)F)C(=O)N(C4=O)c1ccccc1 |
| Title of publication | Enzyme-catalysed synthesis and reactions of benzene oxide/oxepine derivatives of methyl benzoates |
| Authors of publication | Boyd, Derek R.; Sharma, Narain D.; Harrison, John S.; Malone, John. F.; McRoberts, W. Colin; Hamilton, John T. G.; Harper, David B. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 1251 - 1259 |
| a | 10.584 ± 0.003 Å |
| b | 10.448 ± 0.003 Å |
| c | 14.677 ± 0.004 Å |
| α | 90° |
| β | 90.31 ± 0.011° |
| γ | 90° |
| Cell volume | 1623 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0851 |
| Residual factor for significantly intense reflections | 0.0719 |
| Weighted residual factors for significantly intense reflections | 0.2173 |
| Weighted residual factors for all reflections included in the refinement | 0.233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180294 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/08. |
7150864.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150864.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150864.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150864.cif |
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