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Information card for entry 2021472
Preview
Coordinates | 2021472.cif |
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Structure factors | 2021472.hkl |
Original paper (by DOI) | HTML |
Chemical name | Diphenyl [(<i>S</i>)-(‒)-α-methylbenzylamido]phosphate |
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Formula | C20 H20 N O3 P |
Calculated formula | C20 H20 N O3 P |
SMILES | P(=O)(Oc1ccccc1)(Oc1ccccc1)N[C@@H](C)c1ccccc1 |
Title of publication | Two single-enantiomer amidophosphoesters: a database study on the chirality of (O)~2~P(O)(N)-based structures |
Authors of publication | Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Nečas, Marek; Damodaran, Krishnan |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 1 |
Pages of publication | 77 - 84 |
a | 11.3482 ± 0.0003 Å |
b | 7.3589 ± 0.0001 Å |
c | 11.8714 ± 0.0003 Å |
α | 90° |
β | 113.686 ± 0.003° |
γ | 90° |
Cell volume | 907.87 ± 0.04 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0258 |
Residual factor for significantly intense reflections | 0.0252 |
Weighted residual factors for significantly intense reflections | 0.068 |
Weighted residual factors for all reflections included in the refinement | 0.0686 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
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213452 (current) | 2019-02-03 | cif/ hkl/ Adding structures of 2021471, 2021472 via cif-deposit CGI script. |
2021472.cif 2021472.hkl |
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Users of the data should acknowledge the original authors of the
structural data.