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Information card for entry 4508155
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| Coordinates | 4508155.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid |
|---|---|
| Formula | C11 H10 N2 O3 |
| Calculated formula | C11 H10 N2 O3 |
| SMILES | c1(c2nnc(CCC(=O)O)o2)ccccc1 |
| Title of publication | 1,3,4-Oxadiazoles for Crystal Engineering. Convenient Synthesis and Self-Assembly: Nonchiral Chains versus Chiral Helices |
| Authors of publication | Gutov, Oleksii V. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3953 |
| a | 12.2014 ± 0.0002 Å |
| b | 14.0392 ± 0.0003 Å |
| c | 11.8806 ± 0.0002 Å |
| α | 90° |
| β | 93.982 ± 0.001° |
| γ | 90° |
| Cell volume | 2030.21 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0619 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179617 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81. |
4508155.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4508155.cif |
| 88854 | 2013-10-09 | cif/ Adding structures of 4508155 via cif-deposit CGI script. |
4508155.cif |
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Users of the data should acknowledge the original authors of the
structural data.