Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4507421
Preview
| Coordinates | 4507421.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound 5e |
|---|---|
| Chemical name | anti-12-Hydroxy-4-tert-butyl-10,11-benzo-16-oxa-5-thia-3,9- diazatetracyclo[11.2.1.0^1,9^.0^3,7^]hexadeca-10,14-diene-2,8-dione |
| Formula | C20 H23 N2 O4 S |
| Calculated formula | C20 H22 N2 O4 S |
| SMILES | S1[C@@H](N2C(=O)[C@]34O[C@@H](C=C4)[C@@H](O)c4c(N3C(=O)[C@@H]2C1)cccc4)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 | 7.9958 ± 0.0002 Å |
| b | 10.2771 ± 0.0002 Å |
| c | 22.7057 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1865.81 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0281 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.618 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179610 (current) | 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. |
4507421.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507421.cif |
| 73969 | 2013-02-21 | cif/ Adding structures of 4507419, 4507420, 4507421, 4507422, 4507423, 4507424, 4507425, 4507426, 4507427 via cif-deposit CGI script. |
4507421.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.