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Information card for entry 1557642
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| Coordinates | 1557642.cif |
|---|
| Common name | chloroquine |
|---|---|
| Formula | C18 H26 Cl N3 |
| Calculated formula | C18 H26 Cl N3 |
| SMILES | Clc1cc2nccc(NC(C)CCCN(CC)CC)c2cc1 |
| Title of publication | 7-CHLORO-4(4-DIETHYLAMINO-1-METHYLBUTYL-AMINO) QUINOLINE, C18H26CLN3 (CHLOROQUINE BASE) |
| Authors of publication | C. Courseille; B. Busetta; M. Hospital |
| Journal of publication | Crystal Structure Communications |
| Year of publication | 1973 |
| Journal volume | 2 |
| Pages of publication | 283 - 286 |
| a | 22.502 ± 0.009 Å |
| b | 12.689 ± 0.005 Å |
| c | 12.952 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3698 ± 3 Å3 |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for significantly intense reflections | 0.093 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249613 (current) | 2020-03-23 | cif/1/55/76/ Marking sites C19 and C21 as having 3 attached hydrogens in 1557642. The published and calculated formulae now match. |
1557642.cif |
| 249611 | 2020-03-22 | cif/ Updating files of 1557642 Original log message: Journal last page updated |
1557642.cif |
| 249610 | 2020-03-22 | cif/ Updating files of 1557642 Original log message: Title updated as well as R factor, etc |
1557642.cif |
| 249609 | 2020-03-22 | cif/ Adding structures of 1557642 via cif-deposit CGI script. |
1557642.cif |
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