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Information card for entry 1513234
Preview
| Coordinates | 1513234.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H25 N O3 S |
|---|---|
| Calculated formula | C28 H25 N O3 S |
| SMILES | S1(=O)(=O)N[C@]2(c3c1cccc3)C(=O)C[C@@H]1[C@@H]2[C@@H](CC=C1c1ccccc1)c1ccc(cc1)C |
| Title of publication | 1-azadienes as regio- and chemoselective dienophiles in aminocatalytic asymmetric diels-alder reaction. |
| Authors of publication | Ma, Chao; Gu, Jing; Teng, Bin; Zhou, Qing-Qing; Li, Rui; Chen, Ying-Chun |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 24 |
| Pages of publication | 6206 - 6209 |
| a | 11.138 ± 0.003 Å |
| b | 7.0903 ± 0.0018 Å |
| c | 14.392 ± 0.004 Å |
| α | 90° |
| β | 95.354 ± 0.004° |
| γ | 90° |
| Cell volume | 1131.6 ± 0.5 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 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 | 0.0419 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513234.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
1513234.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. |
1513234.cif |
| 92107 | 2014-01-12 | cif/ Adding structures of 1513234 via cif-deposit CGI script. |
1513234.cif |
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Users of the data should acknowledge the original authors of the
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