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Information card for entry 1507939
Preview
| Coordinates | 1507939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C45 H39 Cl N2 O7 |
|---|---|
| Calculated formula | C45 H39 Cl N2 O7 |
| SMILES | Clc1ccc(cc1)C(=O)[C@H]1[C@]2(c3ccccc3N(C(=O)C)C2=O)[C@@](O)(c2ccccc2)C[C@@]21C(=O)N(c1c2cccc1)Cc1ccccc1.O(C(=O)C)CC |
| Title of publication | Construction of bispirooxindoles containing three quaternary stereocentres in a cascade using a single multifunctional organocatalyst. |
| Authors of publication | Tan, Bin; Candeias, Nuno R.; Barbas, 3rd, Carlos F |
| Journal of publication | Nature chemistry |
| Year of publication | 2011 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 473 - 477 |
| a | 9.7093 ± 0.0006 Å |
| b | 11.9854 ± 0.0008 Å |
| c | 15.6951 ± 0.0011 Å |
| α | 90° |
| β | 93.883 ± 0.005° |
| γ | 90° |
| Cell volume | 1822.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0635 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507939.cif |
| 176729 | 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. |
1507939.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 {}' |
1507939.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507939.cif |
| 62485 | 2012-07-09 | cif/ Adding structures of 1507939 via cif-deposit CGI script. |
1507939.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.