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Information card for entry 2240586
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| Coordinates | 2240586.cif |
|---|---|
| Structure factors | 2240586.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 5-bromo-2-[(2-chloroquinolin-3-yl)methoxy]benzoate |
|---|---|
| Formula | C18 H13 Br Cl N O3 |
| Calculated formula | C18 H13 Br Cl N O3 |
| SMILES | n1c(Cl)c(cc2ccccc12)COc1c(cc(Br)cc1)C(=O)OC |
| Title of publication | Crystal structures of five (2-chloroquinolin-3-yl)methyl ethers: supramolecular assembly in one and two dimensions mediated by hydrogen bonding and π‒π stacking |
| Authors of publication | Sowmya, Haliwana B. V.; Suresha Kumara, Tholappanavara H.; Gopalpur, Negendrappa; Jasinski, Jerry P.; Millikan, Sean P.; Yathirajan, Hemmige S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 609 - 617 |
| a | 7.3185 ± 0.0004 Å |
| b | 18.4177 ± 0.0007 Å |
| c | 11.787 ± 0.0005 Å |
| α | 90° |
| β | 93.609 ± 0.004° |
| γ | 90° |
| Cell volume | 1585.62 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.066 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240586.cif 2240586.hkl |
| 136382 | 2015-05-13 | cif/ hkl/ Adding structures of 2240586, 2240587, 2240588, 2240589, 2240590 via cif-deposit CGI script. |
2240586.cif 2240586.hkl |
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Users of the data should acknowledge the original authors of the
structural data.