Crystallography Open Database

Information card for entry 4038715

Preview

Coordinates	4038715.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dimethyl (2-hydroxy-2,6-dimethyl-5-nitro-4-phenyltetrahydro-2H-pyran-3-yl)phosphonate
Formula	C15 H22 N O7 P
Calculated formula	C15 H22 N O7 P
Title of publication	Convenient access to pyrrolidin-3-ylphosphonic acids and tetrahydro-2H-pyran-3-ylphosphonates with multiple contiguous stereocenters from nonracemic adducts of a Ni(II)-catalyzed Michael reaction
Authors of publication	Reznikov, Alexander N.; Nikerov, Dmitry S.; Sibiryakova, Anastasiya E.; Rybakov, Victor B.; Golovin, Evgeniy V.; Klimochkin, Yuri N.
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2020
Journal volume	16
Pages of publication	2073 - 2079
a	9.6607 ± 0.0009 Å
b	11.0178 ± 0.001 Å
c	17.0785 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1817.8 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.0402
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	Cukα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258203 (current)	2020-10-07	cif/ Updating files of 4038715 Original log message: Adding full bibliography for 4038715.cif.	4038715.cif
255659	2020-08-26	cif/ Adding structures of 4038715 via cif-deposit CGI script.	4038715.cif