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Information card for entry 4030135
Preview
| Coordinates | 4030135.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 N2 O4 |
|---|---|
| Calculated formula | C20 H18 N2 O4 |
| SMILES | C1[C@]2(O)c3ccccc3N[C@@H]3O[C@@]2(c2c([C@@H]1CN(=O)=O)cccc2)C=C3.C1[C@@]2(O)c3ccccc3N[C@H]3O[C@]2(c2c([C@H]1CN(=O)=O)cccc2)C=C3 |
| 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 | 13.7987 ± 0.0016 Å |
| b | 11.0811 ± 0.0013 Å |
| c | 10.9368 ± 0.0012 Å |
| α | 90° |
| β | 98.595 ± 0.005° |
| γ | 90° |
| Cell volume | 1653.5 ± 0.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
4030135.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. |
4030135.cif |
| 171494 | 2015-12-14 | cod/ (antanas@echidna.ibt.lt) Removing publication details from _chemical_name_systematic and _chemical_name_common tag values in multiple entries. |
4030135.cif |
| 132134 | 2015-02-21 | cif/ (antanas@koala.ibt.lt) Changing various placeholders in '_chemical_name_systematic' tag value into '?' for CIFs 2009056, 4030135, 4327435, 4069878, 7006563, 7031531. |
4030135.cif |
| 131368 | 2015-02-07 | cif/ Updating files of 4030135, 4030136, 4030137 Original log message: Adding full bibliography for 4030135--4030137.cif. |
4030135.cif |
| 126618 | 2014-11-07 | cif/ Adding structures of 4030135, 4030136, 4030137 via cif-deposit CGI script. |
4030135.cif |
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Users of the data should acknowledge the original authors of the
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