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Information card for entry 1517386
Preview
| Coordinates | 1517386.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H27 N O5 |
|---|---|
| Calculated formula | C22 H27 N O5 |
| SMILES | OC[C@@]12c3cccc4N(C(=O)[C@H](c34)C(C)(C)[C@H]3C[C@H](O[C@@H]23)[C@@]1(C)C(=O)OC)C.OC[C@]12c3cccc4N(C(=O)[C@@H](c34)C(C)(C)[C@@H]3C[C@@H](O[C@H]23)[C@]1(C)C(=O)OC)C |
| Title of publication | Progress toward the Total Synthesis of N-Methylwelwitindolinone B Isothiocyanate. |
| Authors of publication | Cleary, Leah; Pitzen, Jennifer; Brailsford, John A.; Shea, Kenneth J. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 17 |
| Pages of publication | 4460 |
| a | 9.6052 ± 0.0005 Å |
| b | 14.5858 ± 0.0007 Å |
| c | 14.9637 ± 0.0007 Å |
| α | 67.5035 ± 0.0006° |
| β | 80.6214 ± 0.0006° |
| γ | 86.2284 ± 0.0006° |
| Cell volume | 1910.97 ± 0.16 Å3 |
| Cell temperature | 88 ± 2 K |
| Ambient diffraction temperature | 88 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1517386.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 {}' |
1517386.cif |
| 123127 | 2014-09-06 | cif/ Updating files of 1517385, 1517386 Original log message: Adding full bibliography for 1517385--1517386.cif. |
1517386.cif |
| 122164 | 2014-08-18 | cif/ Adding structures of 1517386 via cif-deposit CGI script. |
1517386.cif |
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Users of the data should acknowledge the original authors of the
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