Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4023524
Preview
| Coordinates | 4023524.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5,5,8,8-Tetra-n-butyl-1,2-dihydroimidazo[1,2,3-ij][1,8]naphthyridine- 4,6,7,9(5H,8H)tetraone |
|---|---|
| Formula | C22 H32 N2 O4 |
| Calculated formula | C20.8 H32 N1.6 O4 |
| SMILES | N12C3=C(C(=O)C(C(=O)N3CC2)(CCC)CCC)C(=O)C(C1=O)(CCC)CCC.O1CCCC1 |
| Title of publication | Tandem Reactions of 1,3-Diacid Chlorides with 2-Methylimidazoline and 2-Methyl-1,4,5,6-tetrahydropyrimidine: One-Pot Synthesis of 1,8-Naphthyridinetetraones |
| Authors of publication | Guozhong Ye; Aihua Zhou; William P. Henry; Yingquan Song; Sabornie Chatterjee; Debbie J. Beard; Pittman, Jr., Charles U. |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 5170 - 5172 |
| a | 10.815 ± 0.009 Å |
| b | 11.663 ± 0.01 Å |
| c | 21.724 ± 0.018 Å |
| α | 90.008 ± 0.015° |
| β | 90.126 ± 0.016° |
| γ | 104.101 ± 0.015° |
| Cell volume | 2658 ± 4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.1651 |
| Residual factor for significantly intense reflections | 0.0892 |
| Weighted residual factors for significantly intense reflections | 0.2202 |
| Weighted residual factors for all reflections included in the refinement | 0.2706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.878 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178414 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/35. |
4023524.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4023524.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023524.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023524.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023524.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023524.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.