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Information card for entry 1507517
Preview
| Coordinates | 1507517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C23 H37 N O5 S Si |
|---|---|
| Calculated formula | C23 H37 N O5 S Si |
| SMILES | S(=O)(=O)(N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@]21C(=O)CCCC2)c1ccc(cc1)C |
| Title of publication | Construction of Azaspirocyclic Ketones through α-Hydroxyiminium Ion or α-Siloxy Epoxide Semipinacol Rearrangements |
| Authors of publication | Fenster, Michaël D. B.; Patrick, Brian O.; Dake, Gregory R. |
| Journal of publication | Organic Letters |
| Year of publication | 2001 |
| Journal volume | 3 |
| Journal issue | 13 |
| Pages of publication | 2109 |
| a | 10.6837 ± 0.0004 Å |
| b | 6.2994 ± 0.0003 Å |
| c | 18.8641 ± 0.0008 Å |
| α | 90° |
| β | 102.031 ± 0.003° |
| γ | 90° |
| Cell volume | 1241.68 ± 0.09 Å3 |
| Cell temperature | 198.2 K |
| Ambient diffraction temperature | 198.2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for all reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.039 |
| Goodness-of-fit parameter for all reflections | 1.221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.221 |
| Diffraction radiation wavelength | 0.7107 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. |
1507517.cif |
| 193981 | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
1507517.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507517.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 {}' |
1507517.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507517.cif |
| 54223 | 2012-04-24 | cif/ Adding structures of 1507517, 1507518 via cif-deposit CGI script. |
1507517.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.