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Information card for entry 1507855
Preview
| Coordinates | 1507855.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H24 O2 |
|---|---|
| Calculated formula | C15 H24 O2 |
| SMILES | O=C1[C@@H]2[C@H](C(=CC[C@@]1(O)C(C)C)C)CC[C@H]2C.O=C1[C@H]2[C@@H](C(=CC[C@]1(O)C(C)C)C)CC[C@@H]2C |
| Title of publication | A reductive-Heck approach to the hydroazulene ring system: a formal synthesis of the englerins. |
| Authors of publication | Gao, Peng; Cook, Silas P. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3340 - 3343 |
| a | 27.8708 ± 0.0013 Å |
| b | 27.8708 ± 0.0013 Å |
| c | 9.5026 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6392.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
1507855.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
1507855.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. |
1507855.cif |
| 113472 | 2014-05-12 | cif/ Updating files of 1507853, 1507854, 1507855 Original log message: Adding full bibliography for 1507853--1507855.cif. |
1507855.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507855.cif |
| 62341 | 2012-07-07 | cif/ Adding structures of 1507855 via cif-deposit CGI script. |
1507855.cif |
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Users of the data should acknowledge the original authors of the
structural data.