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Information card for entry 4028967
Preview
| Coordinates | 4028967.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H25 N O4 |
|---|---|
| Calculated formula | C21 H25 N O4 |
| SMILES | COc1ccc2c3c1O[C@H]1C4(CCC([C@@H](C2)NCC2CC2)=C31)OCCO4 |
| Title of publication | A Double Decarboxylation Reaction of an Oxazolidinone and Carboxylic Acid: Its Application to the Synthesis of a New Opioid Lead Compound |
| Authors of publication | Fujii, Hideaki; Imaide, Satomi; Watanabe, Akio; Yoza, Kenji; Nakajima, Mayumi; Nakao, Kaoru; Mochizuki, Hidenori; Sato, Noriko; Nemoto, Toru; Nagase, Hiroshi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Journal issue | 3 |
| Pages of publication | 995 - 998 |
| a | 17.109 ± 0.005 Å |
| b | 5.1775 ± 0.0016 Å |
| c | 20.234 ± 0.006 Å |
| α | 90° |
| β | 103.901 ± 0.004° |
| γ | 90° |
| Cell volume | 1739.9 ± 0.9 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0908 |
| Residual factor for significantly intense reflections | 0.0611 |
| Weighted residual factors for significantly intense reflections | 0.1398 |
| Weighted residual factors for all reflections included in the refinement | 0.1558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4025213 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210082 (current) | 2018-08-23 | cif/4/02/ Updating bibliography in entries 4025213, 4028967. Marking entry 4028967 as a duplicate of entry 4025213. |
4028967.cif |
| 178468 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89. |
4028967.cif |
| 170212 | 2015-11-09 | cif/4: Fixing some Z values and formulae. |
4028967.cif |
| 99163 | 2014-01-30 | cif/ Adding structures of 4028967 via cif-deposit CGI script. |
4028967.cif |
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Users of the data should acknowledge the original authors of the
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