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Information card for entry 1518066
Preview
| Coordinates | 1518066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H24 O2 |
|---|---|
| Calculated formula | C15 H24 O2 |
| SMILES | O1[C@]23CC[C@@H]([C@@]13C[C@@H](CC[C@@H]2C)[C@@]1(OC1)C)C |
| Title of publication | Synthesis of guaia-4(5)-en-11-ol, guaia-5(6)-en-11-ol, aciphyllene, 1-epi-melicodenones C and E, and other guaiane-type sesquiterpenoids via the diastereoselective epoxidation of guaiol. |
| Authors of publication | Huang, An-Cheng; Sumby, Christopher J.; Tiekink, Edward R. T.; Taylor, Dennis K. |
| Journal of publication | Journal of natural products |
| Year of publication | 2014 |
| Journal volume | 77 |
| Journal issue | 11 |
| Pages of publication | 2522 - 2536 |
| a | 7.1266 ± 0.0004 Å |
| b | 11.183 ± 0.0005 Å |
| c | 8.7503 ± 0.0005 Å |
| α | 90° |
| β | 105.47 ± 0.006° |
| γ | 90° |
| Cell volume | 672.11 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0568 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518066.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1518066.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1518066.cif |
| 131361 | 2015-02-07 | cif/ Updating files of 1518063, 1518064, 1518065, 1518066, 1518067 Original log message: Adding full bibliography for 1518063--1518067.cif. |
1518066.cif |
| 125611 | 2014-10-21 | cif/ Adding structures of 1518066 via cif-deposit CGI script. |
1518066.cif |
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Users of the data should acknowledge the original authors of the
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