Crystallography Open Database

Information card for entry 2022346

2022345 << 2022346 >> 2022347

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Structure parameters

Chemical name	Diphenyl [(<i>S</i>)-(-)-α-4-dimethylbenzylamido]phosphate
Formula	C21 H22 N O3 P
Calculated formula	C21 H22 N O3 P
SMILES	N([C@@H](C)c1ccc(cc1)C)P(=O)(Oc1ccccc1)Oc1ccccc1
Title of publication	Structural differences/similarities of diastereotopic groups in three new chiral phosphoramides
Authors of publication	Lal Zakaria, Negin; Pourayoubi, Mehrdad; Eghbali Toularoud, Mahsa; Dušek, Michal; Skorepova, Eliska
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	4
Pages of publication	186 - 196
a	11.6739 ± 0.0001 Å
b	7.2783 ± 0.0001 Å
c	22.3071 ± 0.0002 Å
α	90°
β	96.638 ± 0.0009°
γ	90°
Cell volume	1882.64 ± 0.04 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0723
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for all reflections	0.1824
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.1824
Goodness-of-fit parameter for all reflections included in the refinement	0.9842
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
263428 (current)	2021-03-30	cif/ hkl/ Adding structures of 2022345, 2022346, 2022347 via cif-deposit CGI script.	2022346.cif 2022346.hkl