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Information card for entry 1543618
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| Coordinates | 1543618.cif |
|---|---|
| Structure factors | 1543618.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-(3-benzoylthioureido)-3-phenylpropanoic acid |
|---|---|
| Chemical name | 2-(3-Benzoylthioureido)-3-phenylpropanoic acid |
| Formula | C17 H16 N2 O3 S |
| Calculated formula | C17 H16 N2 O3 S |
| SMILES | S=C(NC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)O |
| Title of publication | 2-(3-Benzoylthioureido)-3-phenylpropanoic acid |
| Authors of publication | Chong, Yan Yi; Mohamed Tahir, Mohamed Ibrahim; Kassim, Mohammad B. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161091 |
| a | 5.875 ± 0.0002 Å |
| b | 25.9891 ± 0.0012 Å |
| c | 10.3089 ± 0.0004 Å |
| α | 90° |
| β | 90.761 ± 0.004° |
| γ | 90° |
| Cell volume | 1573.89 ± 0.11 Å3 |
| Cell temperature | 423 ± 2 K |
| Ambient diffraction temperature | 423 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543618.cif 1543618.hkl |
| 184291 | 2016-07-08 | cif/ hkl/ Adding structures of 1543618 via cif-deposit CGI script. |
1543618.cif 1543618.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.