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Information card for entry 1505638
Preview
| Coordinates | 1505638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C9 H14 B N O3 |
|---|---|
| Calculated formula | C9 H14 B N O3 |
| SMILES | O(B1C=CC=CN1CC)CC(=O)OC |
| Title of publication | Diversity through isosterism: the case of boron-substituted 1,2-dihydro-1,2-azaborines. |
| Authors of publication | Marwitz, Adam J. V.; Abbey, Eric R.; Jenkins, Jesse T.; Zakharov, Lev N.; Liu, Shih-Yuan |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 23 |
| Pages of publication | 4905 - 4908 |
| a | 8.0468 ± 0.0012 Å |
| b | 8.2968 ± 0.0013 Å |
| c | 15.361 ± 0.002 Å |
| α | 90° |
| β | 93.584 ± 0.002° |
| γ | 90° |
| Cell volume | 1023.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0445 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505638.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505638.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505638.cif |
| 45789 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505638 via cif-deposit CGI script. |
1505638.cif |
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Users of the data should acknowledge the original authors of the
structural data.