Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4032786
Preview
| Coordinates | 4032786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 N3 O3 |
|---|---|
| Calculated formula | C12 H11 N3 O3 |
| SMILES | c1(ccn(CC(=O)c2ccc(cc2)C)n1)N(=O)=O |
| Title of publication | Regioselective Synthesis, NMR, and Crystallographic Analysis of N1-Substituted Pyrazoles. |
| Authors of publication | Huang, Adrian; Wo, Kellie; Lee, So Yeun Christine; Kneitschel, Nika; Chang, Jennifer; Zhu, Kathleen; Mello, Tatsiana; Bancroft, Laura; Norman, Natalie J.; Zheng, Shao-Liang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 17 |
| Pages of publication | 8864 - 8872 |
| a | 8.9557 ± 0.0003 Å |
| b | 26.4849 ± 0.001 Å |
| c | 4.792 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1136.62 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032786.cif |
| 200456 | 2017-09-11 | cif/ Adding structures of 4032784, 4032785, 4032786, 4032787, 4032788, 4032789, 4032790, 4032791, 4032792, 4032793, 4032794, 4032795, 4032796, 4032797, 4032798, 4032799, 4032800, 4032801, 4032802, 4032803, 4032804, 4032805, 4032806, 4032807, 4032808 via cif-deposit CGI script. |
4032786.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.