Crystallography Open Database

Information card for entry 4135365

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Structure parameters

Formula	C21 H28 N O2 P
Calculated formula	C21 H28 N O2 P
SMILES	[P@](=O)([C@H](C)CC(=O)N(C)C)(c1c(cc(cc1C)C)C)c1ccccc1
Title of publication	Copper(I)-Catalyzed Asymmetric 1,4-Conjugate Hydrophosphination of α,β-Unsaturated Amides.
Authors of publication	Li, Yan-Bo; Tian, Hu; Yin, Liang
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	47
Pages of publication	20098 - 20106
a	16.0085 ± 0.0003 Å
b	7.8446 ± 0.0002 Å
c	16.2448 ± 0.0004 Å
α	90°
β	93.22 ± 0.001°
γ	90°
Cell volume	2036.81 ± 0.08 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4135365.cif
259521	2020-12-04	cif/ Updating files of 4135364, 4135365, 4135366 Original log message: Adding full bibliography for 4135364--4135366.cif.	4135365.cif
259124	2020-11-13	cif/ Adding structures of 4135365 via cif-deposit CGI script.	4135365.cif