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Information card for entry 1504523
Preview
| Coordinates | 1504523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | BMC-J-40 |
|---|---|
| Chemical name | BMC-J-40 |
| Formula | C21 H26 N2 O4 S |
| Calculated formula | C21 H26 N2 O4 S |
| SMILES | S(=O)(=O)(N1C[C@@H](N([C@H](C1)C)C(=O)OCc1ccccc1)C)c1ccc(C)cc1 |
| Title of publication | Synthesis of 2,6-disubstituted piperazines by a diastereoselective palladium-catalyzed hydroamination reaction. |
| Authors of publication | Cochran, Brian M.; Michael, Forrest E. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 2 |
| Pages of publication | 329 - 332 |
| a | 8.4058 ± 0.0002 Å |
| b | 10.1945 ± 0.0004 Å |
| c | 12.1967 ± 0.0004 Å |
| α | 90° |
| β | 106.558 ± 0.002° |
| γ | 90° |
| Cell volume | 1001.83 ± 0.06 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0645 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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. |
1504523.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1504523.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504523.cif |
| 42138 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504523 via cif-deposit CGI script. |
1504523.cif |
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Users of the data should acknowledge the original authors of the
structural data.