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Information card for entry 1517816
Preview
| Coordinates | 1517816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H16 N2 O2 S |
|---|---|
| Calculated formula | C13 H16 N2 O2 S |
| SMILES | S(CC[C@@H]1NC(=O)c2ccccc2N(C1=O)C)C |
| Title of publication | Enantioselective Deprotonative Ring Contraction of N1-Methyl-N4-Boc-benzo[e][1,4]diazepine-2,5-diones. |
| Authors of publication | Antolak, Stephanie A.; Yao, Zhong-Ke; Richoux, Gary M.; Slebodnick, Carla; Carlier, Paul R. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 19 |
| Pages of publication | 5204 - 5207 |
| a | 8.97246 ± 0.00007 Å |
| b | 14.38622 ± 0.00013 Å |
| c | 10.17414 ± 0.00008 Å |
| α | 90° |
| β | 100.045 ± 0.0008° |
| γ | 90° |
| Cell volume | 1293.15 ± 0.019 Å3 |
| Cell temperature | 99.9 ± 0.14 K |
| Ambient diffraction temperature | 99.9 ± 0.14 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1517816.cif |
| 124914 | 2014-10-06 | cif/ Updating files of 1517816, 1517817, 1517818, 1517819 Original log message: Adding full bibliography for 1517816--1517819.cif. |
1517816.cif |
| 124185 | 2014-09-24 | cif/ Adding structures of 1517816 via cif-deposit CGI script. |
1517816.cif |
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Users of the data should acknowledge the original authors of the
structural data.