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Information card for entry 1508349
Preview
| Coordinates | 1508349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H13 N2 O3 |
|---|---|
| Calculated formula | C13 H13 N2 O3 |
| SMILES | c1ccc(cc1)C(=O)CN1C(=O)NC(C1=O)(C)C |
| Title of publication | One-pot cascade leading to direct α-imidation of ketones by a combination of N-bromosuccinimide and 1,8-diazabicyclo[5.4.1]undec-7-ene |
| Authors of publication | Wei, Ying; Lin, Shaoxia; Liang, Fushun |
| Journal of publication | Organic Letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 16 |
| Pages of publication | 4202 - 4205 |
| a | 12.369 ± 0.005 Å |
| b | 19.662 ± 0.005 Å |
| c | 11.036 ± 0.005 Å |
| α | 90° |
| β | 108.049 ± 0.005° |
| γ | 90° |
| Cell volume | 2551.9 ± 1.7 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0929 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Weighted residual factors for all reflections included in the refinement | 0.1566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218616 (current) | 2019-09-20 | cif/1/ Updated bibliographic information in entries 1508349, 1516073. |
1508349.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508349.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508349.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508349.cif |
| 86277 | 2013-05-20 | smi/1 Adding SMILES of different N-containing compounds in subdir 1 |
1508349.cif |
| 66330 | 2012-09-09 | cif/ Adding structures of 1508349 via cif-deposit CGI script. |
1508349.cif |
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Users of the data should acknowledge the original authors of the
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