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Information card for entry 1506557
Preview
| Coordinates | 1506557.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C24 H33 N O5 |
|---|---|
| Calculated formula | C24 H33 N O5 |
| SMILES | c1cc(OC)c(OC)c2c1C[C@@H]1[C@@]3(CCC4(C[C@]23CCN1CC1CC1)OCCO4)O |
| Title of publication | Position of coordination of the lithium ion determines the regioselectivity of demethylations of 3,4-dimethoxymorphinans with L-selectride. |
| Authors of publication | Wu, Huifang; Thatcher, Linn N.; Bernard, Denzil; Parrish, Damon A.; Deschamps, Jeffrey R.; Rice, Kenner C.; MacKerell, Jr, Alexander D; Coop, Andrew |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 13 |
| Pages of publication | 2531 - 2534 |
| a | 6.9632 ± 0.0014 Å |
| b | 9.5308 ± 0.0017 Å |
| c | 15.805 ± 0.003 Å |
| α | 90° |
| β | 91.416 ± 0.004° |
| γ | 90° |
| Cell volume | 1048.6 ± 0.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0599 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1506557.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. |
1506557.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506557.cif |
| 50400 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506557 via cif-deposit CGI script. |
1506557.cif |
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Users of the data should acknowledge the original authors of the
structural data.