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Information card for entry 4507419
Preview
| Coordinates | 4507419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 5c |
|---|---|
| Chemical name | anti-12-Hydroxy-4-tert-butyl-6-methyl-10,11-benzo-5,16-dioxa-3,9- diazatetracyclo[11.2.1.0^1,9^.0^3,7^]hexadeca-10,14-diene-2,8-dione |
| Formula | C21 H24 N2 O5 |
| Calculated formula | C21 H24 N2 O5 |
| SMILES | O1[C@@H](N2[C@H](C(=O)N3c4ccccc4[C@H](O)[C@H]4O[C@]3(C2=O)C=C4)[C@H]1C)C(C)(C)C |
| Title of publication | Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines. |
| Authors of publication | Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G. |
| Journal of publication | ACS Combinatorial Science |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 1 |
| Pages of publication | 73 |
| a | 9.2552 ± 0.0008 Å |
| b | 10.3088 ± 0.0009 Å |
| c | 20.2933 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1936.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0568 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1435 |
| Weighted residual factors for all reflections included in the refinement | 0.1509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507419.cif |
| 179610 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74. |
4507419.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507419.cif |
| 73969 | 2013-02-21 | cif/ Adding structures of 4507419, 4507420, 4507421, 4507422, 4507423, 4507424, 4507425, 4507426, 4507427 via cif-deposit CGI script. |
4507419.cif |
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Users of the data should acknowledge the original authors of the
structural data.