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Information card for entry 1517387
Preview
| Coordinates | 1517387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H18 O2 |
|---|---|
| Calculated formula | C13 H18 O2 |
| SMILES | O=C1[C@@H]2[C@H]3[C@H](C(=O)CC[C@H]3CCC2)CC1.O=C1[C@H]2[C@@H]3[C@@H](C(=O)CC[C@@H]3CCC2)CC1 |
| Title of publication | Investigations into an Anionic Oxy-Cope/Transannular Conjugate Addition Approach to 7,20-Diisocyanoadociane. |
| Authors of publication | Roosen, Philipp C.; Vanderwal, Christopher D. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 17 |
| Pages of publication | 4368 |
| a | 7.4167 ± 0.0005 Å |
| b | 8.783 ± 0.0006 Å |
| c | 9.1296 ± 0.0007 Å |
| α | 104.251 ± 0.0008° |
| β | 98.7965 ± 0.0008° |
| γ | 110.147 ± 0.0007° |
| Cell volume | 522.34 ± 0.06 Å3 |
| Cell temperature | 83 ± 2 K |
| Ambient diffraction temperature | 83 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| 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. |
1517387.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 {}' |
1517387.cif |
| 123131 | 2014-09-06 | cif/ Updating files of 1517387, 1517388, 1517389 Original log message: Adding full bibliography for 1517387--1517389.cif. |
1517387.cif |
| 122165 | 2014-08-18 | cif/ Adding structures of 1517387 via cif-deposit CGI script. |
1517387.cif |
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Users of the data should acknowledge the original authors of the
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