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Information card for entry 4108971
Preview
| Coordinates | 4108971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C20 H22 N2 O2 |
|---|---|
| Calculated formula | C20 H22 N2 O2 |
| SMILES | N1(N(C(CC1=O)(C)C)Cc1cccc2c1cccc2)C(=O)/C=C/C |
| Title of publication | The Role of Achiral Pyrazolidinone Templates in Enantioselective Diels-Alder Reactions: Scope, Limitations, and Conformational Insights |
| Authors of publication | Mukund P. Sibi; Levi M. Stanley; Xiaoping Nie; Lakshmanan Venkatraman; Mei Liu; Craig P. Jasperse |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 395 - 405 |
| a | 10.418 ± 0.002 Å |
| b | 22.807 ± 0.005 Å |
| c | 7.876 ± 0.0016 Å |
| α | 90° |
| β | 112.21 ± 0.03° |
| γ | 90° |
| Cell volume | 1732.5 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1877 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.1226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.916 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4108971.cif |
| 178835 | 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 4/10/89. |
4108971.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108971.cif |
| 57676 | 2012-05-18 | cif/ Adding structures of 4108971 via cif-deposit CGI script. |
4108971.cif |
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Users of the data should acknowledge the original authors of the
structural data.