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Information card for entry 1507449
Preview
| Coordinates | 1507449.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H14 N2 O3 S |
|---|---|
| Calculated formula | C16 H14 N2 O3 S |
| SMILES | S(=O)(=NN1C(=O)c2ccccc2C1=O)(C)c1ccc(cc1)C |
| Title of publication | Electrochemical Imination of Sulfoxides Using N-Aminophthalimide |
| Authors of publication | Siu, Tung; Yudin, Andrei K. |
| Journal of publication | Organic Letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 11 |
| Pages of publication | 1839 |
| a | 7.9615 ± 0.0002 Å |
| b | 9.9599 ± 0.0002 Å |
| c | 38.3334 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3039.68 ± 0.13 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0614 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1507449.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. |
1507449.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507449.cif |
| 86399 | 2013-07-09 | smi/1 Adding simplified SMILES for compounds with Z'>1 in subdir 1 |
1507449.cif |
| 53974 | 2012-04-20 | cif/ Adding structures of 1507449 via cif-deposit CGI script. |
1507449.cif |
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Users of the data should acknowledge the original authors of the
structural data.