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Information card for entry 2023468
Preview
Coordinates | 2023468.cif |
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Original IUCr paper | HTML |
Chemical name | 4-Bromo-2-chlorophenyl 4'-methoxy-[1,1'-biphenyl]-4-carboxylate |
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Formula | C20 H14 Br Cl O3 |
Calculated formula | C20 H14 Br Cl O3 |
SMILES | Brc1cc(Cl)c(OC(=O)c2ccc(cc2)c2ccc(OC)cc2)cc1 |
Title of publication | Synthesis and structure of 4-bromo-2-chloro-phenyl 4'-meth-oxy-[1,1'-biphen-yl]-4-carboxyl-ate featuring short halogen⋯oxygen contacts. |
Authors of publication | Palakshamurthy, B. S.; Anil Kumar, H.; Devarajegowda, H. C.; Srinivasa, H. T.; Harish Kumar, M. |
Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
Year of publication | 2025 |
Journal volume | 81 |
Journal issue | Pt 5 |
Pages of publication | 364 - 367 |
a | 8.8347 ± 0.0004 Å |
b | 9.4124 ± 0.0005 Å |
c | 20.5526 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1709.07 ± 0.15 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0268 |
Residual factor for significantly intense reflections | 0.0234 |
Weighted residual factors for significantly intense reflections | 0.0525 |
Weighted residual factors for all reflections included in the refinement | 0.0536 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
299938 (current) | 2025-06-03 | cif/ Updating files of 2023468 Original log message: Adding full bibliography for 2023468.cif. |
2023468.cif |
299235 | 2025-04-09 | cif/ Adding structures of 2023468 via cif-deposit CGI script. |
2023468.cif |
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