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Information card for entry 7217644
Preview
| Coordinates | 7217644.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 Cl N2 O |
|---|---|
| Calculated formula | C19 H19 Cl N2 O |
| Title of publication | Organocatalytic Asymmetric [4+2] Formal Cycloadditions of Cyclohexenylidenemalononitriles and Enals to Construct Chiral Bicyclo[2.2.2]octanes |
| Authors of publication | Chen, Ying-Chun; Li, Qing-Zhu; Gu, Jing |
| Journal of publication | RSC Advances |
| Year of publication | 2014 |
| a | 7.2494 ± 0.0019 Å |
| b | 13.352 ± 0.004 Å |
| c | 16.888 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1634.7 ± 0.8 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0652 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1405 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217644.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7217644.cif |
| 180507 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/76. |
7217644.cif |
| 121785 | 2014-08-08 | cif/ Adding structures of 7217644 via cif-deposit CGI script. |
7217644.cif |
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Users of the data should acknowledge the original authors of the
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