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Information card for entry 1516702
Preview
| Coordinates | 1516702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 N O4 |
|---|---|
| Calculated formula | C16 H17 N O4 |
| SMILES | O=C1N2[C@]3(OO[C@@](O)(c4c2cccc4)C)C[C@@H]2C[C@H]1[C@H]3C2.O=C1N2[C@@]3(OO[C@](O)(c4c2cccc4)C)C[C@H]2C[C@@H]1[C@@H]3C2 |
| Title of publication | Intramolecular cycloadditions of photogenerated azaxylylenes: an experimental and theoretical study. |
| Authors of publication | Mukhina, Olga A.; Cronk, W. Cole; Kumar, N. N. Bhuvan; Sekhar, M. Chandra; Samanta, Anunay; Kutateladze, Andrei G. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 45 |
| Pages of publication | 10487 - 10496 |
| a | 10.4651 ± 0.0003 Å |
| b | 12.0555 ± 0.0004 Å |
| c | 22.0874 ± 0.0007 Å |
| α | 90° |
| β | 91.79 ± 0.002° |
| γ | 90° |
| Cell volume | 2785.23 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516702.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. |
1516702.cif |
| 131407 | 2015-02-07 | cif/ Updating files of 1516702 Original log message: Adding full bibliography for 1516702.cif. |
1516702.cif |
| 118019 | 2014-06-25 | cif/ Adding structures of 1516702 via cif-deposit CGI script. |
1516702.cif |
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