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Information card for entry 4023587
Preview
| Coordinates | 4023587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19 N O5 |
|---|---|
| Calculated formula | C16 H19 N O5 |
| SMILES | O=C1N2[C@@H]([C@H](CC1)C(=O)O)c1c(CC2)cc(OC)c(OC)c1 |
| Title of publication | Mechanistic Studies on the Catalytic Asymmetric Mannich-Type Reaction with Dihydroisoquinolines and Development of Oxidative Mannich-Type Reactions Starting from Tetrahydroisoquinolines |
| Authors of publication | Christian Dubs; Yoshitaka Hamashima; Naoki Sasamoto; Thomas M. Seidel; Shoko Suzuki; Daisuke Hashizume; Mikiko Sodeoka |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 5859 - 5871 |
| a | 8.675 ± 0.002 Å |
| b | 15.232 ± 0.004 Å |
| c | 11.263 ± 0.003 Å |
| α | 90° |
| β | 99.373 ± 0.004° |
| γ | 90° |
| Cell volume | 1468.5 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0646 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178414 (current) | 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 4/02/35. |
4023587.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023587.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023587.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. |
4023587.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023587.cif |
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Users of the data should acknowledge the original authors of the
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