Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7054750
Preview
| Coordinates | 7054750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-((4-(4-nitrophenyl)piperazin-1-yl)methyl)phenylboronic acid |
|---|---|
| Formula | C17 H20 B N3 O4 |
| Calculated formula | C17 H20 B N3 O4 |
| SMILES | OB(O)c1ccccc1CN1CCN(CC1)c1ccc(N(=O)=O)cc1 |
| Title of publication | Piperazine derivatives of boronic acids ‒ potential bifunctional biologically active compounds |
| Authors of publication | Adamczyk-Woźniak, Agnieszka; Czerwińska, Karolina; Madura, Izabela D.; Matuszewska, Alicja; Sporzyński, Andrzej; Żubrowska-Zembrzuska, Anna |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 6 |
| Pages of publication | 4308 |
| a | 10.32568 ± 0.00006 Å |
| b | 9.10656 ± 0.0001 Å |
| c | 18.03844 ± 0.00012 Å |
| α | 90° |
| β | 90.7068 ± 0.0006° |
| γ | 90° |
| Cell volume | 1696.05 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| 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 | 0.0372 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180101 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47. |
7054750.cif |
| 138782 | 2015-06-07 | cif/ Updating files of 7054747, 7054748, 7054749, 7054750, 7054751, 7054752 Original log message: Adding full bibliography for 7054747--7054752.cif. |
7054750.cif |
| 134033 | 2015-03-18 | cif/ Adding structures of 7054747, 7054748, 7054749, 7054750, 7054751, 7054752 via cif-deposit CGI script. |
7054750.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.