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Information card for entry 4060010
Preview
| Coordinates | 4060010.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H19 Br Cl3 N O5 |
|---|---|
| Calculated formula | C21 H19 Br Cl3 N O5 |
| Title of publication | Enantio- and Diastereoselective Michael Reaction of 1,3-Dicarbonyl Compounds to Nitroolefins Catalyzed by a Bifunctional Thiourea |
| Authors of publication | Tomotaka Okino; Yasutaka Hoashi; Tomihiro Furukawa; Xuenong Xu; Yoshiji Takemoto |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 119 - 125 |
| a | 8.509 ± 0.005 Å |
| b | 11.225 ± 0.008 Å |
| c | 23.33 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2228 ± 2 Å3 |
| Cell temperature | 93.1 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for all reflections included in the refinement | 0.071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4060010.cif |
| 277847 | 2022-09-15 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
4060010.cif |
| 277846 | 2022-09-15 | cif/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines. |
4060010.cif |
| 120119 | 2014-07-12 | Adding DOIs for range 4/06 structures | 4060010.cif |
| 62980 | 2012-07-13 | cif/4 Fixing the bibliographic data in a set of files published in the JACS but que apperead as published in Organometallics. |
4060010.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4060010.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. |
4060010.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4060010.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4060010.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4060010.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4060010.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.