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Information card for entry 4104882
Preview
| Coordinates | 4104882.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N O2 |
|---|---|
| Calculated formula | C19 H21 N O2 |
| SMILES | O=C1N(c2c(cccc2)C(C)(C)C)CC1(O)c1ccccc1 |
| Title of publication | Enantiospecific Photochemical Norrish/Yang Type II Reaction of Nonbiaryl Atropchiral α-Oxoamides in Solution-Axial to Point Chirality Transfer |
| Authors of publication | Anoklase Jean-Luc Ayitou; Josepha L. Jesuraj; Nilotpal Barooah; Angel Ugrinov; J. Sivaguru |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 11314 - 11315 |
| a | 8.747 ± 0.005 Å |
| b | 21.195 ± 0.013 Å |
| c | 9.869 ± 0.006 Å |
| α | 90° |
| β | 114.92 ± 0.012° |
| γ | 90° |
| Cell volume | 1659.3 ± 1.7 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1079 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for significantly intense reflections | 0.2137 |
| Weighted residual factors for all reflections included in the refinement | 0.2481 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
4104882.cif |
| 178794 | 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 4/10/48. |
4104882.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104882.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104882.cif |
| 29912 | 2011-11-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4104882 via cif-deposit CGI script. |
4104882.cif |
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Users of the data should acknowledge the original authors of the
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