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Information card for entry 1503745
Preview
| Coordinates | 1503745.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H32 N4 O3 |
|---|---|
| Calculated formula | C35 H32 N4 O3 |
| SMILES | O1C2=NC(=C[C@@H]([C@@]2(N=C1[C@@H](NCc1ccc(N(=O)=O)cc1)C(C)C)c1ccccc1)c1ccccc1)c1ccccc1.O1C2=NC(=C[C@H]([C@]2(N=C1[C@H](NCc1ccc(N(=O)=O)cc1)C(C)C)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | A novel three-component reaction toward dihydrooxazolopyridines. |
| Authors of publication | Scheffelaar, Rachel; Paravidino, Monica; Muilwijk, Daan; Lutz, Martin; Spek, Anthony L.; de Kanter, Frans J. J.; Orru, Romano V. A.; Ruijter, Eelco |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 125 - 128 |
| a | 6.2462 ± 0.0001 Å |
| b | 10.9131 ± 0.0003 Å |
| c | 21.5977 ± 0.0006 Å |
| α | 89.2207 ± 0.0011° |
| β | 85.5827 ± 0.0013° |
| γ | 81.5275 ± 0.0013° |
| Cell volume | 1451.82 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0924 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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. |
1503745.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. |
1503745.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503745.cif |
| 39040 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503745 via cif-deposit CGI script. |
1503745.cif |
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