Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7245915
Preview
| Coordinates | 7245915.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H26 N2 O6 |
|---|---|
| Calculated formula | C23 H26 N2 O6 |
| SMILES | O=C(OCC)c1c(NCCc2c3cc(OC)ccc3[nH]c2)cc(c(O)c1)C(=O)OCC |
| Title of publication | Catalyst- and additive-free [3 + 3] cyclization–aromatization of β,γ-dioxobutanoate with amines for synthesis of p-aminophenols |
| Authors of publication | Qian, Hang; Wang, Cui-Cui; Shen, Zi-Chen; Sun, Ming-Xue; Zhang, Hong-Chao; Fan, Shiming; Feng, Juan; Liu, Shouxin; Zhang, Zhi-Wei |
| Journal of publication | Green Chemistry |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 24 |
| Pages of publication | 9690 - 9696 |
| a | 8.6271 ± 0.0004 Å |
| b | 11.5365 ± 0.0006 Å |
| c | 12.0186 ± 0.0008 Å |
| α | 112.233 ± 0.006° |
| β | 90.786 ± 0.005° |
| γ | 95.43 ± 0.004° |
| Cell volume | 1100.68 ± 0.12 Å3 |
| Cell temperature | 292.8 ± 0.2 K |
| Ambient diffraction temperature | 292.8 ± 0.2 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 | 0.0843 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1739 |
| Weighted residual factors for all reflections included in the refinement | 0.1903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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 |
|---|---|---|---|
| 280175 (current) | 2023-01-06 | cif/ Updating files of 7245915 Original log message: Adding full bibliography for 7245915.cif. |
7245915.cif |
| 279553 | 2022-11-25 | cif/ Adding structures of 7245915 via cif-deposit CGI script. |
7245915.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.