Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502246
Preview
| Coordinates | 1502246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H26 Cr N2 O6 |
|---|---|
| Calculated formula | C33 H26 Cr N2 O6 |
| SMILES | [Cr]12(C#[O])(C#[O])(C#[O])(C#[O])=C(OCC)C3=C(N4N([C@@H]3[CH]1=[CH]2c1ccccc1)[C@H](CC4=O)c1ccccc1)c1ccccc1.[Cr]12(C#[O])(C#[O])(C#[O])(C#[O])=C(OCC)C3=C(N4N([C@H]3[CH]1=[CH]2c1ccccc1)[C@@H](CC4=O)c1ccccc1)c1ccccc1 |
| Title of publication | Highly regioselective [3 + 2] annulation of azomethine imines with 1-alkynyl Fischer carbene complexes to functionalized N,N-bicyclic pyrazolidin-3-ones. |
| Authors of publication | Luo, Ning; Zheng, Zhaoyan; Yu, Zhengkun |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 13 |
| Pages of publication | 3384 - 3387 |
| a | 10.8866 ± 0.0013 Å |
| b | 24.184 ± 0.003 Å |
| c | 12.4957 ± 0.0015 Å |
| α | 90° |
| β | 108.261 ± 0.002° |
| γ | 90° |
| Cell volume | 3124.2 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1317 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.13 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
| 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. |
1502246.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502246.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502246.cif |
| 35553 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502246 via cif-deposit CGI script. |
1502246.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.