Crystallography Open Database

Information card for entry 4038108

Preview

Coordinates	4038108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 O6 P
Calculated formula	C14 H17 O6 P
SMILES	[P@]1(=O)(O[C@@H]2OC(O[C@@H]2[C@H](OC=O)C1)(C)C)c1ccccc1
Title of publication	Synthetic Approaches to Phosphasugars (2-oxo-1,2-oxaphosphacyclanes) Using the Anomeric Alkoxyl Radical β-Fragmentation Reaction as the Key Step.
Authors of publication	Hernández-Guerra, Daniel; Kennedy, Alan R.; León, Elisa I; Martín, Ángeles; Pérez-Martín, Inés; Rodríguez, María S; Suárez, Ernesto
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	4861 - 4880
a	6.1955 ± 0.0002 Å
b	13.6351 ± 0.0005 Å
c	17.2061 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1453.51 ± 0.09 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.0637
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
250102 (current)	2020-04-04	cif/ Updating files of 4038108 Original log message: Adding full bibliography for 4038108.cif.	4038108.cif
249710	2020-03-26	cif/ Adding structures of 4038108 via cif-deposit CGI script.	4038108.cif