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Information card for entry 2242468
Preview
Coordinates | 2242468.cif |
---|---|
Structure factors | 2242468.hkl |
Original IUCr paper | HTML |
External links | PubChem |
Chemical name | 2-[(4-Chlorophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one |
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Formula | C15 H13 Cl O2 S |
Calculated formula | C15 H13 Cl O2 S |
SMILES | Clc1ccc(SC(OC)C(=O)c2ccccc2)cc1 |
Title of publication | 2-[(4-Chlorophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure and Hirshfeld surface analysis |
Authors of publication | Caracelli, Ignez; Zukerman-Schpector, Julio; Traesel, Henrique J.; Olivato, Paulo R.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 5 |
Pages of publication | 703 - 708 |
a | 17.964 ± 0.003 Å |
b | 8.0234 ± 0.0015 Å |
c | 9.7761 ± 0.0019 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1409.1 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0722 |
Residual factor for significantly intense reflections | 0.0481 |
Weighted residual factors for significantly intense reflections | 0.1058 |
Weighted residual factors for all reflections included in the refinement | 0.1164 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242468.cif 2242468.hkl |
207560 | 2018-04-30 | cif/ hkl/ Adding structures of 2242468 via cif-deposit CGI script. |
2242468.cif 2242468.hkl |
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Users of the data should acknowledge the original authors of the
structural data.