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Information card for entry 7153856
Preview
| Coordinates | 7153856.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H26 N2 O3 |
|---|---|
| Calculated formula | C26 H26 N2 O3 |
| SMILES | O1c2c(cccc2)C(=O)N(CC1=C)C(c1cccc2c1cccc2)C(=O)NC(C)(C)C |
| Title of publication | Base mediated 7-exo-dig intramolecular cyclization of Ugi-propargyl precursors: a highly efficient and regioselective synthetic approach toward diverse 1,4-benzoxazepine-5(2H)-ones. |
| Authors of publication | Pandey, Shashi; Kumar, S. Vinod; Kant, Ruchir; Chauhan, Prem M. S. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 29 |
| Pages of publication | 5346 - 5350 |
| a | 14.28 ± 0.004 Å |
| b | 21.368 ± 0.005 Å |
| c | 15.182 ± 0.004 Å |
| α | 90° |
| β | 98.213 ± 0.004° |
| γ | 90° |
| Cell volume | 4585 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.146 |
| Weighted residual factors for all reflections included in the refinement | 0.1587 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180324 (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 7/15/38. |
7153856.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7153856.cif |
| 119519 | 2014-07-07 | cif/ Updating files of 7153855, 7153856 Original log message: Adding full bibliography for 7153855--7153856.cif. |
7153856.cif |
| 115054 | 2014-06-02 | cif/ Adding structures of 7153855, 7153856 via cif-deposit CGI script. |
7153856.cif |
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Users of the data should acknowledge the original authors of the
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