Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512424
Preview
| Coordinates | 4512424.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H33 N O4 |
|---|---|
| Calculated formula | C29 H33 N O4 |
| SMILES | O=c1[nH]c2c(cc1C1C3=C(OC4=C1C(=O)CC(C4)(C)C)CC(CC3=O)(C)C)cc(cc2)C(C)C |
| Title of publication | Efficient synthesis and evaluation of antitumor activities of novel functionalized 1,8-naphthyridine derivatives. |
| Authors of publication | Fu, Lei; Feng, Xian; Wang, Jian-Jun; Xun, Zhan; Hu, Jun-Die; Zhang, Juan-Juan; Zhao, Yan-Wei; Huang, Zhi-Bin; Shi, Da-Qing |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 1 |
| Pages of publication | 24 - 31 |
| a | 12.9044 ± 0.0009 Å |
| b | 12.0994 ± 0.0005 Å |
| c | 17.6179 ± 0.001 Å |
| α | 90° |
| β | 110.508 ± 0.007° |
| γ | 90° |
| Cell volume | 2576.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0636 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512424.cif |
| 179671 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/24. |
4512424.cif |
| 130423 | 2015-02-04 | cif/ Updating files of 4512423, 4512424 Original log message: Adding full bibliography for 4512423--4512424.cif. |
4512424.cif |
| 128176 | 2014-12-06 | cif/ Adding structures of 4512424 via cif-deposit CGI script. |
4512424.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.