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Information card for entry 1507521
Preview
| Coordinates | 1507521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C15 H20 O2 |
|---|---|
| Calculated formula | C15 H20 O2 |
| SMILES | O1[C@H]2[C@H](CC[C@@H]1C)C(Oc1ccccc21)(C)C.O1[C@@H]2[C@@H](CC[C@H]1C)C(Oc1ccccc21)(C)C |
| Title of publication | Diverse Cyclization Catalyzed by In(OTf)3for the Convergent Assembly of Substituted Tetrahydrofurans and Tetrahydropyrans |
| Authors of publication | Loh, Teck-Peng; Hu, Qi-Ying; Tan, Kui-Thong; Cheng, Hin-Soon |
| Journal of publication | Organic Letters |
| Year of publication | 2001 |
| Journal volume | 3 |
| Journal issue | 17 |
| Pages of publication | 2669 |
| a | 8.9084 ± 0.0007 Å |
| b | 10.0653 ± 0.0008 Å |
| c | 14.7694 ± 0.0011 Å |
| α | 84.534 ± 0.002° |
| β | 84.355 ± 0.002° |
| γ | 78.48 ± 0.002° |
| Cell volume | 1287.45 ± 0.17 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0865 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507521.cif |
| 201954 | 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. |
1507521.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. |
1507521.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 {}' |
1507521.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507521.cif |
| 54226 | 2012-04-24 | cif/ Adding structures of 1507521 via cif-deposit CGI script. |
1507521.cif |
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Users of the data should acknowledge the original authors of the
structural data.