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Information card for entry 7241637
Preview
| Coordinates | 7241637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H16 N2 O4 |
|---|---|
| Calculated formula | C13 H16 N2 O4 |
| SMILES | O=C(N[C@H](C(=O)OC)C)CNC1=CC=CC=CC1=O |
| Title of publication | N-Arylated peptide: troponyl residue influences the structure and conformation of N-troponylated-(di/tri)-peptides |
| Authors of publication | Palai, Bibhuti Bhusana; Sharma, Nagendra K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 1 |
| Pages of publication | 131 - 139 |
| a | 6.8111 ± 0.0003 Å |
| b | 7.3881 ± 0.0003 Å |
| c | 27.5932 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1388.52 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0808 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241637.cif |
| 261587 | 2021-02-05 | cif/ Updating files of 7241635, 7241636, 7241637, 7241638, 7241639, 7241640 Original log message: Adding full bibliography for 7241635--7241640.cif. |
7241637.cif |
| 259385 | 2020-12-01 | cif/ Adding structures of 7241635, 7241636, 7241637, 7241638, 7241639, 7241640 via cif-deposit CGI script. |
7241637.cif |
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Users of the data should acknowledge the original authors of the
structural data.