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Information card for entry 4025126
Preview
| Coordinates | 4025126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C22 H29 Br O2 |
|---|---|
| Calculated formula | C22 H29 Br O2 |
| SMILES | Brc1c(c2OC(Oc2c2c1C=C1[C@@]2(CCCC1(C)C)C)(C)C)C(C)C |
| Title of publication | Efficient Asymmetric Synthesis ofabeo-Abietane-Type Diterpenoids by Using the Intramolecular Heck Reaction |
| Authors of publication | Node, Manabu; Ozeki, Minoru; Planas, Loïc; Nakano, Masashi; Takita, Hirofumi; Mori, Daisuke; Tamatani, Shinji; Kajimoto, Tetsuya |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 190 - 196 |
| a | 10.7 ± 0.011 Å |
| b | 12.304 ± 0.012 Å |
| c | 8.209 ± 0.005 Å |
| α | 100.87 ± 0.06° |
| β | 101.46 ± 0.06° |
| γ | 71.47 ± 0.08° |
| Cell volume | 995.1 ± 1.6 Å3 |
| Cell temperature | 133.1 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.1294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.708 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210086 (current) | 2018-08-23 | cif/4/02/ Updating bibliography in entries 4025126, 4028964. Marking entry 4028964 as a duplicate of entry 4025126. |
4025126.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4025126.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4025126.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025126.cif |
| 35915 | 2012-02-29 | cif/4 Fixing formula and Z values for several entries. Also some obviously aberrant coordinates in 4321024.cif have been fixed by changing their sign which results in a logical chemical connectivity. |
4025126.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025126.cif |
| 10897 | 2011-02-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4025126 via cif-deposit CGI script. |
4025126.cif |
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Users of the data should acknowledge the original authors of the
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