Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8000161
Preview
| Coordinates | 8000161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H25 N3 O3 |
|---|---|
| Calculated formula | C30 H25 N3 O3 |
| SMILES | O=C1N(C(=O)N(C(=O)C21[C@@H](c1c(N[C@@H]2c2ccccc2)ccc2ccccc12)c1ccccc1)C)C.O=C1N(C(=O)N(C(=O)C21[C@H](c1c(N[C@H]2c2ccccc2)ccc2ccccc12)c1ccccc1)C)C |
| Title of publication | Unexpected Spiro-benzoquinolines in the Reaction of N-(Arylidene)naphthalen-2-amine, Arylaldehyde, and 1,3-Dimethylbarbituric Acid in Water |
| Authors of publication | Wang, Xiang-Shan; Zhang, Mei-Mei; Jiang, Hong; Yao, Chang-Sheng; Tu, Shu-Jiang |
| Journal of publication | Chemistry Letters |
| Year of publication | 2007 |
| Journal volume | 36 |
| Journal issue | 3 |
| Pages of publication | 450 |
| a | 15.8386 ± 0.0016 Å |
| b | 8.5314 ± 0.0008 Å |
| c | 17.3856 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2349.2 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000161.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8000161.cif |
| 176728 | 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 8. |
8000161.cif |
| 94302 | 2014-01-22 | cif/ Adding structures of 8000161 via cif-deposit CGI script. |
8000161.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.