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Information card for entry 7240065
Preview
| Coordinates | 7240065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4',6'-dihydroxy-3-(morpholino-4-ium)-3H-spiro[benzo[d][1,2]oxaborole-2,2'-[1,3,5,2,4,6]trioxatriborinan]-2-uide |
|---|---|
| Formula | C11 H16 B3 N O7 |
| Calculated formula | C11 H16 B3 N O7 |
| SMILES | O1c2ccccc2C([NH+]2CCOCC2)[B]21OB(OB(O2)O)O |
| Title of publication | Concise synthesis of α-amino cyclic boronates via multicomponent coupling of salicylaldehydes, amines, and B2(OH)4 |
| Authors of publication | Ming, Wenbo; Liu, Xiaocui; Friedrich, Alexandra; Krebs, Johannes; Budiman, Yudha P.; Huang, Mingming; Marder, Todd B. |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 7 |
| Pages of publication | 2184 - 2190 |
| a | 8.43 ± 0.006 Å |
| b | 17.184 ± 0.013 Å |
| c | 9.073 ± 0.007 Å |
| α | 90° |
| β | 93.26 ± 0.04° |
| γ | 90° |
| Cell volume | 1312.2 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.066 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240065.cif |
| 257615 | 2020-10-06 | cif/ Updating files of 7240065, 7240066, 7240067 Original log message: Adding full bibliography for 7240065--7240067.cif. |
7240065.cif |
| 251675 | 2020-05-05 | cif/ Updating files of 7240065, 7240066, 7240067 Original log message: Adding full bibliography for 7240065--7240067.cif. |
7240065.cif |
| 249108 | 2020-03-06 | cif/ Adding structures of 7240065, 7240066, 7240067 via cif-deposit CGI script. |
7240065.cif |
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