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Information card for entry 1503963
Preview
| Coordinates | 1503963.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | (1aR,2R,3R,3aS,7aR,7bS)-3-(4-Methoxy-benzyloxy)-2- methoxymethyl-1a,3,3a,7,7a,7b-hexahydro-2H-1-oxa- cyclopropa[a]naphthalen-4-one |
|---|---|
| Formula | C20 H24 O5 |
| Calculated formula | C20 H24 O5 |
| SMILES | O=C1C=CC[C@@H]2[C@H]1[C@H](OCc1ccc(OC)cc1)[C@H]([C@H]1O[C@@H]21)COC |
| Title of publication | A desymmetrization approach toward highly oxygenated cis-decalins. |
| Authors of publication | Gromov, Alexey; Enev, Valentin; Mulzer, Johann |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 13 |
| Pages of publication | 2884 - 2886 |
| a | 6.9194 ± 0.0002 Å |
| b | 7.8312 ± 0.0002 Å |
| c | 30.9251 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1675.74 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0339 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
1503963.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. |
1503963.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 {}' |
1503963.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503963.cif |
| 39220 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503962, 1503963 via cif-deposit CGI script. |
1503963.cif |
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Users of the data should acknowledge the original authors of the
structural data.