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Information card for entry 7115893
Preview
Coordinates | 7115893.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H21 F N4 O6 |
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Calculated formula | C27 H21 F N4 O6 |
SMILES | Fc1ccc(N(=O)=O)c(c1)[C@@]1(N=C[C@]2(C1)c1c(N(C2=O)C(=O)Nc2ccc(cc2)C)cccc1)C(=O)OC.Fc1ccc(N(=O)=O)c(c1)[C@]1(N=C[C@@]2(C1)c1c(N(C2=O)C(=O)Nc2ccc(cc2)C)cccc1)C(=O)OC |
Title of publication | A cation-directed two-component cascade approach to enantioenriched pyrroloindolines |
Authors of publication | Jamie R. Wolstenhulme; Alex Cavell; Matija Gredicak; Russell W. Driver; Martin D. Smith |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 13585 |
a | 12.7056 ± 0.0003 Å |
b | 26.8163 ± 0.0005 Å |
c | 7.036 ± 0.0002 Å |
α | 90° |
β | 95.887 ± 0.002° |
γ | 90° |
Cell volume | 2384.64 ± 0.1 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0894 |
Residual factor for significantly intense reflections | 0.0724 |
Weighted residual factors for all reflections | 0.1726 |
Weighted residual factors for significantly intense reflections | 0.1633 |
Weighted residual factors for all reflections included in the refinement | 0.1726 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
Diffraction radiation wavelength | 0.6889 Å |
Diffraction radiation type | synchrotron |
Duplicate of | 7115886 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
7115893.cif |
176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7115893.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 {}' |
7115893.cif |
127990 | 2014-11-28 | cif/ Adding structures of 7115884, 7115885, 7115886, 7115887, 7115888, 7115889, 7115890, 7115891, 7115892, 7115893 via cif-deposit CGI script. |
7115893.cif |
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