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Information card for entry 2240617
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| Coordinates | 2240617.cif |
|---|---|
| Structure factors | 2240617.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(2,5-Dimethoxyphenyl)propionic acid |
|---|---|
| Formula | C11 H14 O4 |
| Calculated formula | C11 H14 O4 |
| SMILES | c1(ccc(cc1CCC(=O)O)OC)OC |
| Title of publication | Crystal structure of 3-(2,5-dimethoxyphenyl)propionic acid |
| Authors of publication | Bugenhagen, Bernhard; Al Jasem, Yosef; AlAzani, Mariam; Thiemann, Thies |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o337 - o338 |
| a | 24.3212 ± 0.001 Å |
| b | 4.6512 ± 0.0002 Å |
| c | 19.7411 ± 0.0008 Å |
| α | 90° |
| β | 109.178 ± 0.0006° |
| γ | 90° |
| Cell volume | 2109.23 ± 0.15 Å3 |
| Cell temperature | 100.1 ± 0.1 K |
| Ambient diffraction temperature | 100.1 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0396 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240617.cif 2240617.hkl |
| 136409 | 2015-05-13 | cif/ hkl/ Adding structures of 2240617 via cif-deposit CGI script. |
2240617.cif 2240617.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.