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Information card for entry 7110632
Preview
| Coordinates | 7110632.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 N5 O3 |
|---|---|
| Calculated formula | C18 H15 N5 O3 |
| SMILES | O=c1n(N)c(nc2ccccc12)CN1C(=O)c2ccccc2NC(=O)C1 |
| Title of publication | Asymmetric transformation (deracemisation) of an atropisomeric bisheterocyclic amine† |
| Authors of publication | Coogan, Michael P.; Smart, Emma; Hibbs, David E. |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 19 |
| Pages of publication | 1991 |
| a | 4.684 ± 0.004 Å |
| b | 13.47 ± 0.005 Å |
| c | 13.786 ± 0.006 Å |
| α | 73.144 ± 0.01° |
| β | 78.9 ± 0.02° |
| γ | 88.302 ± 0.01° |
| Cell volume | 816.5 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2872 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.914 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180220 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/06. |
7110632.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 {}' |
7110632.cif |
| 95561 | 2014-01-28 | cif/ Adding structures of 7110632 via cif-deposit CGI script. |
7110632.cif |
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Users of the data should acknowledge the original authors of the
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