Crystallography Open Database

Information card for entry 4517754

Preview

Coordinates	4517754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 N2 O5
Calculated formula	C11 H8 N2 O5
Title of publication	Levoglucosenone and Its Pseudoenantiomer <i>iso</i>-Levoglucosenone as Scaffolds for Drug Discovery and Development.
Authors of publication	Liu, Xin; Carr, Paul; Gardiner, Michael G.; Banwell, Martin G.; Elbanna, Ahmed H.; Khalil, Zeinab G.; Capon, Robert J.
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	23
Pages of publication	13926 - 13939
a	10.0284 ± 0.0003 Å
b	11.8376 ± 0.0003 Å
c	18.0484 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2142.57 ± 0.1 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0453
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
253720 (current)	2020-07-04	cif/ Updating files of 4517747, 4517748, 4517749, 4517750, 4517751, 4517752, 4517753, 4517754, 4517755 Original log message: Adding full bibliography for 4517747--4517755.cif.	4517754.cif
253006	2020-06-09	cif/ Adding structures of 4517754 via cif-deposit CGI script.	4517754.cif