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Information card for entry 1518302
Preview
| Coordinates | 1518302.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 F3 N O2 S |
|---|---|
| Calculated formula | C19 H16 F3 N O2 S |
| SMILES | S(=O)(=O)(c1ccc(cc1)C)Cc1[nH]c(cc1)c1ccc(cc1)C(F)(F)F |
| Title of publication | One-Pot Access to Sulfonylmethyl Arylpyrroles via the Domino Aerobic Wacker-Type Aminocyclization/1,4-Sulfonyl Migration. |
| Authors of publication | Chang, Meng-Yang; Cheng, Yu-Chieh; Lu, Yi-Ju |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 23 |
| Pages of publication | 6252 |
| a | 8.617 ± 0.004 Å |
| b | 9.533 ± 0.005 Å |
| c | 11.024 ± 0.005 Å |
| α | 82.313 ± 0.01° |
| β | 85.656 ± 0.011° |
| γ | 79.88 ± 0.01° |
| Cell volume | 882.2 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1518302.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. |
1518302.cif |
| 131536 | 2015-02-08 | cif/ Updating files of 1518300, 1518301, 1518302 Original log message: Adding full bibliography for 1518300--1518302.cif. |
1518302.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1518302.cif |
| 127851 | 2014-11-22 | cif/ Adding structures of 1518302 via cif-deposit CGI script. |
1518302.cif |
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Users of the data should acknowledge the original authors of the
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