Crystallography Open Database

Information card for entry 1559889

Preview

Coordinates	1559889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 O8
Calculated formula	C14 H18 O8
SMILES	C1=C[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Title of publication	Development of isotope-enriched phosphatidylinositol-4- and 5-phosphate cellular mass spectrometry probes
Authors of publication	Joffrin, Amélie M.; Saunders, Alex M.; Barneda, David; Flemington, Vikki; Thompson, Amber L.; Sanganee, Hitesh J.; Conway, Stuart J.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	7
Pages of publication	2549 - 2557
a	10.4164 ± 0.0002 Å
b	6.6513 ± 0.0002 Å
c	11.2592 ± 0.0002 Å
α	90°
β	96.9535 ± 0.0017°
γ	90°
Cell volume	774.33 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.023
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for all reflections	0.0591
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0591
Goodness-of-fit parameter for all reflections included in the refinement	1.0108
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262547 (current)	2021-03-05	cif/ Updating files of 1559888, 1559889 Original log message: Adding full bibliography for 1559888--1559889.cif.	1559889.cif
260276	2020-12-31	cif/ Adding structures of 1559888, 1559889 via cif-deposit CGI script.	1559889.cif