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Information card for entry 1504793
Preview
| Coordinates | 1504793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H24 Cl N O7 |
|---|---|
| Calculated formula | C20 H24 Cl N O7 |
| SMILES | c1cc(ccc1[C@@H]1[C@](C(=O)C)(C(=O)OCC)C[C@@H](CC(=O)OCC)[C@H]1N(=O)=O)Cl |
| Title of publication | Control of four stereocenters in an organocatalytic domino double Michael reaction: efficient synthesis of multisubstituted cyclopentanes. |
| Authors of publication | Tan, Bin; Shi, Zugui; Chua, Pei Juan; Zhong, Guofu |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 16 |
| Pages of publication | 3425 - 3428 |
| a | 8.7123 ± 0.0006 Å |
| b | 10.2062 ± 0.0009 Å |
| c | 12.7578 ± 0.0009 Å |
| α | 90° |
| β | 106.742 ± 0.004° |
| γ | 90° |
| Cell volume | 1086.33 ± 0.15 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 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 | 0.0979 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504793.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1504793.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504793.cif |
| 42368 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504793 via cif-deposit CGI script. |
1504793.cif |
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