Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518580
Preview
| Coordinates | 1518580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H19 N3 O4 |
|---|---|
| Calculated formula | C25 H19 N3 O4 |
| SMILES | O=C1N([C@H]2[C@]3(N(c4ccccc4[C@@]3(O)NC2=O)C1=O)c1ccccc1)Cc1ccccc1 |
| Title of publication | Intramolecular Cycloadditions of Photogenerated Azaxylylenes with Oxadiazoles Provide Direct Access to Versatile Polyheterocyclic Ketopiperazines Containing a Spiro-oxirane Moiety. |
| Authors of publication | Kumar, N. N. Bhuvan; Kuznetsov, Dmitry M.; Kutateladze, Andrei G. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 3 |
| Pages of publication | 438 - 441 |
| a | 8.2122 ± 0.0001 Å |
| b | 14.1107 ± 0.0003 Å |
| c | 17.9598 ± 0.0003 Å |
| α | 100.563 ± 0.001° |
| β | 95.565 ± 0.001° |
| γ | 90.101 ± 0.001° |
| Cell volume | 2035.86 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1518580.cif |
| 132998 | 2015-03-04 | cif/ Updating files of 1518573, 1518574, 1518575, 1518576, 1518577, 1518578, 1518579, 1518580 Original log message: Adding full bibliography for 1518573--1518580.cif. |
1518580.cif |
| 129959 | 2015-01-17 | cif/ Adding structures of 1518573, 1518574, 1518575, 1518576, 1518577, 1518578, 1518579, 1518580 via cif-deposit CGI script. |
1518580.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.