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Information card for entry 2239329
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| Coordinates | 2239329.cif |
|---|---|
| Structure factors | 2239329.hkl |
| Original IUCr paper | HTML |
| Common name | 5-Methyl-8-(1-phenylethenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.0^2,6^]dec-4-ene |
|---|---|
| Chemical name | (3-Methyl-3a,4,7,7a-tetrahydro-5<i>H</i>-4,7-\ methanoisoxazolo[4,5-<i>d</i>][1,2]oxazin-5-yl)(phenyl)methanone |
| Formula | C14 H14 N2 O3 |
| Calculated formula | C14 H14 N2 O3 |
| SMILES | O1N([C@@H]2C[C@H]1[C@H]1ON=C([C@@H]21)C)C(=O)c1ccccc1.O1N([C@H]2C[C@@H]1[C@@H]1ON=C([C@H]21)C)C(=O)c1ccccc1 |
| Title of publication | (3-Methyl-3a,4,7,7a-tetrahydro-5<i>H</i>-4,7-methanoisoxazolo[4,5-<i>d</i>][1,2]oxazin-5-yl)(phenyl)methanone |
| Authors of publication | Lough, Alan J.; Nagireddy, Jaipal R.; Tam, William |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o543 |
| a | 9.503 ± 0.0018 Å |
| b | 10.2912 ± 0.0016 Å |
| c | 25.347 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2478.9 ± 0.8 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0608 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239329.cif 2239329.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239329.cif 2239329.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239329.cif 2239329.hkl |
| 109457 | 2014-04-13 | cif/ hkl/ Adding structures of 2239329 via cif-deposit CGI script. |
2239329.cif 2239329.hkl |
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Users of the data should acknowledge the original authors of the
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