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Information card for entry 1506018
Preview
| Coordinates | 1506018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 3,3,3-trifluoro-2-methoxy-2-phenyl-propionic acid 1-isopropyl-4,7,11-trimethyl- 5,6,7,8,9,10-hexahydro-benzocyclodecen-8-yl ester |
|---|---|
| Formula | C30 H37 F3 O3 |
| Calculated formula | C30 H37 F3 O3 |
| SMILES | FC(F)(F)[C@](OC)(C(=O)O[C@@H]1[C@@H](CCc2c(C=C(CC1)C)c(ccc2C)C(C)C)C)c1ccccc1 |
| Title of publication | Unusual transannular cyclization products of sarcophytoxide, a 14-membered marine cembranoid: anomalous stereochemistry of epoxide-ketone rearrangement. |
| Authors of publication | Nii, Keiji; Tagami, Keiko; Matsuoka, Keisuke; Munakata, Tatsuo; Ooi, Takashi; Kusumi, Takenori |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 14 |
| Pages of publication | 2957 - 2960 |
| a | 10.863 ± 0.004 Å |
| b | 8.753 ± 0.003 Å |
| c | 14.46 ± 0.005 Å |
| α | 90° |
| β | 105.59 ± 0.03° |
| γ | 90° |
| Cell volume | 1324.3 ± 0.8 Å3 |
| Cell temperature | 173.1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for all reflections included in the refinement | 0.043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.7107 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. |
1506018.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. |
1506018.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506018.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506018.cif |
| 47931 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506018 via cif-deposit CGI script. |
1506018.cif |
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