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Information card for entry 1501879
Preview
| Coordinates | 1501879.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H29 N3 O3 |
|---|---|
| Calculated formula | C28 H29 N3 O3 |
| SMILES | O=C1[C@]2(N(N=N[C@@]1([C@H]([C@@H]2c1ccc(OC)cc1)c1ccc(OC)cc1)C)Cc1ccccc1)C.O=C1[C@@]2(N(N=N[C@]1([C@@H]([C@H]2c1ccc(OC)cc1)c1ccc(OC)cc1)C)Cc1ccccc1)C |
| Title of publication | Intermolecular [3 + 3]-cycloadditions of azides with the Nazarov intermediate. |
| Authors of publication | Scadeng, Owen; Ferguson, Michael J.; West, F. G. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 114 - 117 |
| a | 16.7182 ± 0.0013 Å |
| b | 15.0048 ± 0.0012 Å |
| c | 9.8096 ± 0.0008 Å |
| α | 90° |
| β | 102.86 ± 0.0008° |
| γ | 90° |
| Cell volume | 2399 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0291 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501879.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. |
1501879.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501879.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501879.cif |
| 35226 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501878, 1501879, 1501880 via cif-deposit CGI script. |
1501879.cif |
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Users of the data should acknowledge the original authors of the
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