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Information card for entry 2213348
Preview
Coordinates | 2213348.cif |
---|---|
Structure factors | 2213348.hkl |
Original IUCr paper | HTML |
Chemical name | 2,3-Dibromo-3-(5-bromo-6-methoxy-2-naphthyl)-1-(2,4-dichlorophenyl)propan-1-one |
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Formula | C20 H13 Br3 Cl2 O2 |
Calculated formula | C20 H13 Br3 Cl2 O2 |
SMILES | O=C([C@H](Br)[C@H](Br)c1ccc2c(c1)ccc(c2Br)OC)c1c(Cl)cc(Cl)cc1.O=C([C@@H](Br)[C@@H](Br)c1ccc2c(c1)ccc(c2Br)OC)c1c(Cl)cc(Cl)cc1 |
Title of publication | 2,3-Dibromo-3-(5-bromo-6-methoxy-2-naphthyl)-1-(2,4-dichlorophenyl)propan-1-one |
Authors of publication | Yathirajan, H. S.; Mayekar, Anil M.; Narayana, B.; Sarojini, B. K.; Bolte, Michael |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2007 |
Journal volume | 63 |
Journal issue | 5 |
Pages of publication | o2345 - o2345 |
a | 9.3506 ± 0.0004 Å |
b | 9.8861 ± 0.0005 Å |
c | 21.7179 ± 0.0009 Å |
α | 90° |
β | 98.298 ± 0.003° |
γ | 90° |
Cell volume | 1986.61 ± 0.16 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0442 |
Residual factor for significantly intense reflections | 0.037 |
Weighted residual factors for significantly intense reflections | 0.091 |
Weighted residual factors for all reflections included in the refinement | 0.095 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2213348.html
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