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Information card for entry 1548578
Preview
| Coordinates | 1548578.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | phenylboroxine complex with 2 equiv. benzylamine |
|---|---|
| Formula | C32 H33 B3 N2 O3 |
| Calculated formula | C32 H33 B3 N2 O3 |
| SMILES | O1[B](OB(OB1c1ccccc1)c1ccccc1)([NH2]Cc1ccccc1)c1ccccc1.NCc1ccccc1 |
| Title of publication | Mechanistic insights into boron-catalysed direct amidation reactions. |
| Authors of publication | Arkhipenko, Sergey; Sabatini, Marco T.; Batsanov, Andrei S.; Karaluka, Valerija; Sheppard, Tom D.; Rzepa, Henry S.; Whiting, Andrew |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 4 |
| Pages of publication | 1058 - 1072 |
| a | 11.2396 ± 0.0004 Å |
| b | 15.2054 ± 0.0006 Å |
| c | 17.9361 ± 0.0007 Å |
| α | 89.7333 ± 0.0016° |
| β | 72.0196 ± 0.0015° |
| γ | 84.3291 ± 0.0017° |
| Cell volume | 2900.27 ± 0.19 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0624 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548578.cif |
| 228717 | 2019-11-17 | cif/ Updating files of 1548566, 1548567, 1548568, 1548569, 1548570, 1548571, 1548572, 1548573, 1548574, 1548575, 1548576, 1548577, 1548578, 1548579 Original log message: Adding full bibliography for 1548566--1548579.cif. |
1548578.cif |
| 204671 | 2018-01-03 | cif/ Adding structures of 1548566, 1548567, 1548568, 1548569, 1548570, 1548571, 1548572, 1548573, 1548574, 1548575, 1548576, 1548577, 1548578, 1548579 via cif-deposit CGI script. |
1548578.cif |
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Users of the data should acknowledge the original authors of the
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