Crystallography Open Database

Information card for entry 2107466

Preview

Coordinates	2107466.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ammonium salt of 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal
Chemical name	ammonium 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate
Formula	C5 H14 N O6 P
Calculated formula	C5 H14 N O5.9999 P
Title of publication	Reversible <i>chair</i> {łeftrightarrow} <i>skew</i> conformational interconversion of 1,3,2-dioxaphosphorinane ring in the solid state
Authors of publication	Ślepokura, Katarzyna Anna
Journal of publication	Acta Crystallographica Section B
Year of publication	2016
Journal volume	72
Journal issue	1
Pages of publication	117 - 125
a	11.39 ± 0.004 Å
b	6.862 ± 0.002 Å
c	12.216 ± 0.005 Å
α	90°
β	97.86 ± 0.03°
γ	90°
Cell volume	945.8 ± 0.6 Å³
Cell temperature	205 ± 2 K
Ambient diffraction temperature	205 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176607 (current)	2016-02-17	cif/ Updating files of 2107464, 2107465, 2107466, 2107467 Original log message: Adding full bibliography for 2107464--2107467.cif.	2107466.cif
176556	2016-02-17	cif/ Updating files of 2107464, 2107465, 2107466, 2107467 Original log message: Adding full bibliography for 2107464--2107467.cif.	2107466.cif
175331	2016-01-31	cif/ hkl/ Adding structures of 2107464, 2107465, 2107466, 2107467 via cif-deposit CGI script.	2107466.cif