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Information card for entry 2020701
Preview
| Coordinates | 2020701.cif |
|---|---|
| Structure factors | 2020701.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | {4-[(Butylamino)(diethoxyphosphoryl)methyl]phenyl}boronic acid monohydrate |
|---|---|
| Formula | C15 H29 B N O6 P |
| Calculated formula | C15 H29 B N O6 P |
| SMILES | P(=O)(OCC)(OCC)C(NCCCC)c1ccc(B(O)O)cc1.O |
| Title of publication | Two closely related {4-[(<i>N</i>-substituted amino)(diethoxyphosphoryl)methyl]phenyl}boronic acids |
| Authors of publication | Zhang, Rui; Zhang, Yundi; Ge, Chunhua; Miao, Jinpeng; Zhang, Xiangdong |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 57 - 60 |
| a | 8.437 ± 0.0002 Å |
| b | 23.5403 ± 0.0004 Å |
| c | 10.3281 ± 0.0002 Å |
| α | 90° |
| β | 98.1871 ± 0.0007° |
| γ | 90° |
| Cell volume | 2030.35 ± 0.07 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0733 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1646 |
| Weighted residual factors for all reflections included in the refinement | 0.1715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020701.cif 2020701.hkl |
| 191421 | 2017-02-04 | cif/ Updating files of 2020701, 2020702 Original log message: Adding full bibliography for 2020701--2020702.cif. |
2020701.cif 2020701.hkl |
| 189132 | 2016-12-15 | cif/ hkl/ Adding structures of 2020701, 2020702 via cif-deposit CGI script. |
2020701.cif 2020701.hkl |
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Users of the data should acknowledge the original authors of the
structural data.