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Information card for entry 7054749
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| Coordinates | 7054749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-((4-(2,3-dichlorophenyl)piperazin-1-yl)methyl)phenylboronic acid |
|---|---|
| Formula | C17 H19 B Cl2 N2 O2 |
| Calculated formula | C17 H19 B Cl2 N2 O2 |
| SMILES | Clc1c(N2CCN(Cc3c(cccc3)B(O)O)CC2)cccc1Cl |
| 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 | 7.9155 ± 0.0004 Å |
| b | 10.313 ± 0.0004 Å |
| c | 11.8333 ± 0.0007 Å |
| α | 88.456 ± 0.004° |
| β | 72.897 ± 0.005° |
| γ | 69.37 ± 0.004° |
| Cell volume | 860.88 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1264 |
| Weighted residual factors for all reflections included in the refinement | 0.129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 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. |
7054749.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. |
7054749.cif |
| 134033 | 2015-03-18 | cif/ Adding structures of 7054747, 7054748, 7054749, 7054750, 7054751, 7054752 via cif-deposit CGI script. |
7054749.cif |
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Users of the data should acknowledge the original authors of the
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