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Information card for entry 7247871
Preview
| Coordinates | 7247871.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H20 Cl N O4 |
|---|---|
| Calculated formula | C15 H20 Cl N O4 |
| Title of publication | Analysis of short contacts in crystals of halogenated amino acids: atom–atom interactions vs. energy frameworks |
| Authors of publication | De Beer, Francois J.; Jacobs, Frederick J. F.; Ntsila, Akho; Kama, Dumisani V.; Azov, Vladimir A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 5 |
| Pages of publication | 604 - 619 |
| a | 5.1069 ± 0.0015 Å |
| b | 11.791 ± 0.003 Å |
| c | 26.327 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1585.3 ± 0.8 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 K |
| Number of distinct elements | 5 |
| 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 | 0.1294 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.1981 |
| Weighted residual factors for all reflections included in the refinement | 0.2465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289440 (current) | 2024-02-04 | cif/ Updating files of 7247865, 7247866, 7247867, 7247868, 7247869, 7247870, 7247871 Original log message: Adding full bibliography for 7247865--7247871.cif. |
7247871.cif |
| 288329 | 2023-12-15 | cif/ Adding structures of 7247865, 7247866, 7247867, 7247868, 7247869, 7247870, 7247871 via cif-deposit CGI script. |
7247871.cif |
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Users of the data should acknowledge the original authors of the
structural data.