Crystallography Open Database

Information card for entry 2022347

2022346 << 2022347 >> 2022348

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Structure parameters

Chemical name	<i>N</i>-(2,6-Difluorobenzoyl)-<i>N</i>',<i>N</i>''-bis[(<i>R</i>)-(+)-α-ethylbenzyl]phosphoric triamide
Formula	C25 H28 F2 N3 O2 P
Calculated formula	C25 H28 F2 N3 O2 P
SMILES	P(=O)(NC(=O)c1c(cccc1F)F)(N[C@@H](c1ccccc1)CC)N[C@@H](c1ccccc1)CC
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	4.9712 ± 0.0001 Å
b	20.1758 ± 0.0002 Å
c	22.7451 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2281.29 ± 0.06 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
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	0.031
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for all reflections	0.0781
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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.	2022347.cif 2022347.hkl