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Information card for entry 4104773
Preview
| Coordinates | 4104773.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N O3 S |
|---|---|
| Calculated formula | C20 H23 N O3 S |
| SMILES | S(CC[C@@]1(N(C(=O)c2c3c(ccc2)cccc3)C(OC1=O)(C)C)C)C |
| Title of publication | Memory of Chirality of Tertiary Aromatic Amides: A Simple and Efficient Method for the Enantioselective Synthesis of Quaternary α-Amino Acids |
| Authors of publication | Mathieu Branca; Sébastien Pena; Régis Guillot; Didier Gori; Valérie Alezra; Cyrille Kouklovsky |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 10711 - 10718 |
| a | 10.7125 ± 0.0015 Å |
| b | 7.4605 ± 0.0009 Å |
| c | 11.5388 ± 0.0017 Å |
| α | 90° |
| β | 91.512 ± 0.004° |
| γ | 90° |
| Cell volume | 921.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104773.cif |
| 178793 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/47. |
4104773.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104773.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104773.cif |
| 29803 | 2011-11-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4104773 via cif-deposit CGI script. |
4104773.cif |
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Users of the data should acknowledge the original authors of the
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