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Information card for entry 7150841
Preview
| Coordinates | 7150841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C30 H45 N O4 |
|---|---|
| Calculated formula | C30 H45 N O4 |
| SMILES | [C@@]1(CCC[C@@]2(c3ccc(cc3CC[C@@H]12)C(C)C)C)(C(=O)[O-])C.[NH3+]C[C@H](O)c1ccccc1.OCC |
| Title of publication | Solvent control of optical resolution of 2-amino-1-phenylethanol using dehydroabietic acid |
| Authors of publication | Taniguchi, Kayoko; Aruga, Marie; Yasutake, Mikio; Hirose, Takuji |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 458 - 463 |
| a | 12.595 ± 0.003 Å |
| b | 6.1165 ± 0.0012 Å |
| c | 18.862 ± 0.004 Å |
| α | 90° |
| β | 106.42 ± 0.03° |
| γ | 90° |
| Cell volume | 1393.8 ± 0.6 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 all reflections | 0.1077 |
| Residual factor for significantly intense reflections | 0.0672 |
| Weighted residual factors for significantly intense reflections | 0.1642 |
| Weighted residual factors for all reflections included in the refinement | 0.1885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150841.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7150841.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150841.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150841.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150841.cif |
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