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Information card for entry 7232875
Preview
| Coordinates | 7232875.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 2b |
|---|---|
| Formula | C17 H20 Cl N O3 |
| Calculated formula | C17 H20 Cl N O3 |
| Title of publication | Determination of the absolute configuration of conformationally flexible molecules by simulation of chiro-optical spectra: a case study |
| Authors of publication | Mancinelli, Michele; Franzini, Roberta; Renzetti, Andrea; Marotta, Emanuela; Villani, Claudio; Mazzanti, Andrea |
| Journal of publication | RSC Advances |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 32 |
| Pages of publication | 18165 |
| a | 9.902 ± 0.0012 Å |
| b | 19.022 ± 0.002 Å |
| c | 9.2904 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1749.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232875.cif |
| 215809 | 2019-06-11 | cif/ Adding structures of 7232874, 7232875 via cif-deposit CGI script. |
7232875.cif |
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Users of the data should acknowledge the original authors of the
structural data.