Crystallography Open Database

Information card for entry 1574060

Preview

Coordinates	1574060.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 4-((2R,3R)-2-(dimethoxyphosphoryl)-3-methyl-4-oxooxetan-2-yl)benzoate
Formula	C14 H17 O7 P
Calculated formula	C14 H17 O7 P
Title of publication	Isothiourea-Catalysed Enantioselective Synthesis of Phosphonate-Functionalised β-lactones
Authors of publication	Platt, Ffion M.; Wang, Yihong; Cordes, David Bradford; McKay, Aidan P.; Slawin, Alexandra; Panchal, Heena; Smith, Andrew D.
Journal of publication	Chemical Science
Year of publication	2025
a	6.35385 ± 0.00012 Å
b	7.76034 ± 0.00015 Å
c	16.0686 ± 0.0003 Å
α	92.9757 ± 0.0016°
β	90.6187 ± 0.0017°
γ	101.846 ± 0.0016°
Cell volume	774.2 ± 0.03 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
298306 (current)	2025-03-07	cif/ Adding structures of 1574060, 1574061, 1574062 via cif-deposit CGI script.	1574060.cif