Crystallography Open Database

Information card for entry 4123314

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Structure parameters

Formula	C28 H21 F4 N2 O3 P
Calculated formula	C28 H21 F4 N2 O3 P
SMILES	[P@@](=O)(c1cccc(c1)OC)(c1cc(ccc1c1ccc(cc1)C)OC)Nc1c(c(c(c(c1F)F)C#N)F)F
Title of publication	Pd(II)-Catalyzed Enantioselective Synthesis of P-Stereogenic Phosphinamides via Desymmetric C-H Arylation.
Authors of publication	Du, Zhi-Jun; Guan, Jing; Wu, Guo-Jie; Xu, Peng; Gao, Lian-Xun; Han, Fu-She
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	2
Pages of publication	632 - 635
a	10.0503 ± 0.0002 Å
b	13.3666 ± 0.0003 Å
c	18.3455 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2464.5 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0374
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123314.cif
179035	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123314.cif
130649	2015-02-04	cif/ Updating files of 4123314 Original log message: Adding full bibliography for 4123314.cif.	4123314.cif
129889	2015-01-17	cif/ Adding structures of 4123314 via cif-deposit CGI script.	4123314.cif