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Information card for entry 2021851
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| Coordinates | 2021851.cif |
|---|---|
| Structure factors | 2021851.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diphenyl (cycloheptylamido)phosphate |
|---|---|
| Formula | C19 H24 N O3 P |
| Calculated formula | C19 H24 N O3 P |
| SMILES | P(=O)(Oc1ccccc1)(Oc1ccccc1)NC1CCCCCC1 |
| Title of publication | Conformational flexibility in amidophosphoesters: a CSD analysis completed with two new crystal structures of (C~6~H~5~O)~2~P(O)<i>X</i> [<i>X</i>~= NHC~7~H~13~ and N(CH~2~C~6~H~5~)~2~] |
| Authors of publication | Vahdani Alviri, Banafsheh; Pourayoubi, Mehrdad; Abdul Salam, Abdul Ajees; Nečas, Marek; van der Lee, Arie; Chithran, Akshara; Damodaran, Krishnan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 104 - 116 |
| a | 9.3538 ± 0.0002 Å |
| b | 9.7899 ± 0.0003 Å |
| c | 19.3432 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1771.31 ± 0.08 Å3 |
| Cell temperature | 175 K |
| Ambient diffraction temperature | 175 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for all reflections | 0.1054 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9502 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247888 (current) | 2020-02-05 | cif/ Updating files of 2021851, 2021852 Original log message: Adding full bibliography for 2021851--2021852.cif. |
2021851.cif 2021851.hkl |
| 245375 | 2019-12-19 | cif/ hkl/ Adding structures of 2021851, 2021852 via cif-deposit CGI script. |
2021851.cif 2021851.hkl |
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Users of the data should acknowledge the original authors of the
structural data.