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Information card for entry 4030136
Preview
| Coordinates | 4030136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 N2 O4 |
|---|---|
| Calculated formula | C20 H18 N2 O4 |
| SMILES | C1[C@@H](CN(=O)=O)c2c([C@@]3(O)[C@@]41O[C@H](Nc1c4cccc1)C=C3)cccc2.C1[C@H](CN(=O)=O)c2c([C@]3(O)[C@]41O[C@@H](Nc1c4cccc1)C=C3)cccc2 |
| Title of publication | Photoassisted diversity-oriented synthesis: accessing 2,6-epoxyazocane (oxamorphan) cores. |
| Authors of publication | Mukhina, Olga A.; Kumar, N. N. Bhuvan; Cowger, Teresa M.; Kutateladze, Andrei G. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 22 |
| Pages of publication | 10956 - 10971 |
| a | 7.4392 ± 0.0002 Å |
| b | 21.5625 ± 0.0006 Å |
| c | 10.4467 ± 0.0003 Å |
| α | 90° |
| β | 101.744 ± 0.001° |
| γ | 90° |
| Cell volume | 1640.65 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0412 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030136.cif |
| 178480 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01. |
4030136.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4030136.cif |
| 131368 | 2015-02-07 | cif/ Updating files of 4030135, 4030136, 4030137 Original log message: Adding full bibliography for 4030135--4030137.cif. |
4030136.cif |
| 126618 | 2014-11-07 | cif/ Adding structures of 4030135, 4030136, 4030137 via cif-deposit CGI script. |
4030136.cif |
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Users of the data should acknowledge the original authors of the
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