Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7241224
Preview
| Coordinates | 7241224.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 N O2 |
|---|---|
| Calculated formula | C21 H17 N O2 |
| SMILES | O1[C@@H](C(=O)c2ccccc2)[C@@H](Nc2ccccc12)c1ccccc1 |
| Title of publication | A transition-metal-free multicomponent reaction towards constructing chiral 2H-1,4-benzoxazine scaffolds |
| Authors of publication | Zhu, Lixiang; Ren, Xiaoyu; Du, Juan; Wu, Jia-Hong; Tan, Jian-Ping; Che, Jixing; Pan, Jianke; Wang, Tianli |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 21 |
| Pages of publication | 7506 - 7512 |
| a | 9.61101 ± 0.00018 Å |
| b | 10.7261 ± 0.0002 Å |
| c | 15.5952 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1607.69 ± 0.05 Å3 |
| Cell temperature | 296.63 ± 0.16 K |
| Ambient diffraction temperature | 296.63 ± 0.16 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0748 |
| Residual factor for significantly intense reflections | 0.0726 |
| Weighted residual factors for significantly intense reflections | 0.1591 |
| Weighted residual factors for all reflections included in the refinement | 0.164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241224.cif |
| 258882 | 2020-11-06 | cif/ Updating files of 7241224, 7241225 Original log message: Adding full bibliography for 7241224--7241225.cif. |
7241224.cif |
| 256376 | 2020-09-12 | cif/ Adding structures of 7241224, 7241225 via cif-deposit CGI script. |
7241224.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.