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Information card for entry 8101969
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| Coordinates | 8101969.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | (3R,6S,4'S)-2-benzyl-3-(2',2'-dimethyl[1',3']dioxolan-4'-yl)-4-methoxy- 6-phenyl-3,6-dihydro-2H-1,2-oxazine |
|---|---|
| Formula | C23 H27 N O4 |
| Calculated formula | C23 H27 N O4 |
| SMILES | O1N(Cc2ccccc2)[C@@H](C(=C[C@H]1c1ccccc1)OC)[C@@H]1OC(OC1)(C)C |
| Title of publication | Crystal structure of (3R,6S,4'S)-2-benzyl-3-(2',2'-dimethyl-[1',3'] dioxolan-4'-yl)-4-methoxy-6-phenyl-3,6-dihydro-2H-1,2-oxazine, C~23~H~27~NO~4~ |
| Authors of publication | Chowdhury, M. A.; Brüdgam, I.; Hartl, H.; Reißig, H.-U. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 2 |
| Pages of publication | 213 - 214 |
| a | 10.053 ± 0.003 Å |
| b | 9.859 ± 0.003 Å |
| c | 10.202 ± 0.003 Å |
| α | 90° |
| β | 96.087 ± 0.006° |
| γ | 90° |
| Cell volume | 1005.4 ± 0.5 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0631 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101969.cif |
| 176728 | 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 8. |
8101969.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101969.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101969.cif |
| 12708 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101969 via cif-deposit CGI script. |
8101969.cif |
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Users of the data should acknowledge the original authors of the
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