Crystallography Open Database

Information card for entry 1545029

Preview

Coordinates	1545029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 N O5.5 P
Calculated formula	C20 H24 N O5.5 P
SMILES	P(=O)(OCC)(OCC)[C@]1(NC(=O)c2c1cccc2)c1ccc(OC)cc1.O(C(=O)C)CC
Title of publication	Enantioselective Hydrophosphonylation of in Situ Generated N-Acyl Ketimines Catalyzed by BINOL-Derived Phosphoric Acid.
Authors of publication	Suneja, Arun; Unhale, Rajshekhar A.; Singh, Vinod K.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	476 - 479
a	8.8456 ± 0.0007 Å
b	13.4959 ± 0.0012 Å
c	17.587 ± 0.0017 Å
α	92.181 ± 0.004°
β	98.685 ± 0.004°
γ	106.652 ± 0.003°
Cell volume	1981.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191385 (current)	2017-02-04	cif/ Updating files of 1545029 Original log message: Adding full bibliography for 1545029.cif.	1545029.cif
190451	2017-01-13	cif/ Adding structures of 1545029 via cif-deposit CGI script.	1545029.cif