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Information card for entry 7151157
Preview
| Coordinates | 7151157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H17 N3 O2 |
|---|---|
| Calculated formula | C15 H17 N3 O2 |
| SMILES | O=C1N2N(C(C=CC2)C(C)C)C(=O)N1c1ccccc1 |
| Title of publication | A sequential enantioselective, organocatalytic route to chiral 1,2-oxazines and chiral pyridazines |
| Authors of publication | Kumarn, Sirirat; Oelke, Alexander J.; Shaw, David M.; Longbottom, Deborah A.; Ley, Steven V. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2007 |
| Journal volume | 5 |
| Journal issue | 16 |
| Pages of publication | 2678 |
| a | 7.6411 ± 0.0003 Å |
| b | 8.4172 ± 0.0003 Å |
| c | 12.521 ± 0.0005 Å |
| α | 71.402 ± 0.001° |
| β | 85.487 ± 0.002° |
| γ | 63.189 ± 0.002° |
| Cell volume | 679.18 ± 0.05 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180297 (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 7/15/11. |
7151157.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151157.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151157.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7151157.cif |
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Users of the data should acknowledge the original authors of the
structural data.