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Information card for entry 4024777
Preview
| Coordinates | 4024777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H13 Br N2 O |
|---|---|
| Calculated formula | C11 H13 Br N2 O |
| SMILES | Brc1ccc(CN2[C@H](C(=O)N)CC2)cc1 |
| Title of publication | Highly Efficient and Enantioselective Biotransformations of Racemic Azetidine-2-carbonitriles and Their Synthetic Applications |
| Authors of publication | Dong-Hui Leng; De-Xiang Wang; Jie Pan; Zhi-Tang Huang; Mei-Xiang Wang |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 6077 - 6082 |
| a | 7.3048 ± 0.0006 Å |
| b | 8.26 ± 0.0006 Å |
| c | 9.2431 ± 0.0008 Å |
| α | 90° |
| β | 92.177 ± 0.004° |
| γ | 90° |
| Cell volume | 557.3 ± 0.08 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0432 |
| Weighted residual factors for all reflections included in the refinement | 0.0467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4024777.cif |
| 178426 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/47. |
4024777.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024777.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024777.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024777.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024777.cif |
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