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Information card for entry 1505993
Preview
| Coordinates | 1505993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C32 H50 N O6 S Si |
|---|---|
| Calculated formula | C32 H50 N O6 S Si |
| SMILES | [C@@H]([C@H](C)[C@@H](O[Si](C)(C(C)(C)C)C)CCOCc1ccccc1)([C@@H](C(=O)N1S(=O)(=O)C[C@@]23[C@@H]1C[C@@H]([C@]2(C)C)CC3)C)O |
| Title of publication | Stereoselective synthesis of the cytotoxic macrolide FD-891. |
| Authors of publication | García-Fortanet, Jorge; Murga, Juan; Carda, Miguel; Marco, J. Alberto |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 13 |
| Pages of publication | 2695 - 2698 |
| a | 10.5557 ± 0.0009 Å |
| b | 11.3404 ± 0.001 Å |
| c | 15.57 ± 0.0013 Å |
| α | 90° |
| β | 108.636 ± 0.002° |
| γ | 90° |
| Cell volume | 1766.1 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.1685 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1116 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| 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. |
1505993.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. |
1505993.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 {}' |
1505993.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505993.cif |
| 47910 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505993 via cif-deposit CGI script. |
1505993.cif |
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Users of the data should acknowledge the original authors of the
structural data.