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Information card for entry 1507002
Preview
| Coordinates | 1507002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H28 N2 O5 S |
|---|---|
| Calculated formula | C16 H28 N2 O5 S |
| SMILES | S(=O)(N[C@H]([C@@H](CC1OCCO1)C#N)CCC1OCCO1)C(C)(C)C |
| Title of publication | Self-condensation of N-tert-butanesulfinyl aldimines: application to the rapid asymmetric synthesis of biologically important amine-containing compounds. |
| Authors of publication | Schenkel, Laurie B.; Ellman, Jonathan A. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 20 |
| Pages of publication | 3621 - 3624 |
| a | 6.1035 ± 0.0003 Å |
| b | 8.9701 ± 0.0005 Å |
| c | 9.7458 ± 0.0005 Å |
| α | 117.015 ± 0.001° |
| β | 93.643 ± 0.001° |
| γ | 94.915 ± 0.001° |
| Cell volume | 470.44 ± 0.04 Å3 |
| Cell temperature | 170.2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for all reflections included in the refinement | 0.0335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.411 |
| Diffraction radiation wavelength | 0.7107 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. |
1507002.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. |
1507002.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507002.cif |
| 51599 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507002 via cif-deposit CGI script. |
1507002.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.