Crystallography Open Database

Information card for entry 7246748

Preview

Coordinates	7246748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N O5
Calculated formula	C14 H19 N O5
Title of publication	On the pairwise cocrystallization of racemic compounds
Authors of publication	Zhou, Fuli; Body, Carole; Robeyns, Koen; Leyssens, Tom; Shemchuk, Oleksii
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	20
Pages of publication	3060 - 3065
a	10.4273 ± 0.0003 Å
b	9.0611 ± 0.0003 Å
c	30.1865 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2852.11 ± 0.16 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
284258 (current)	2023-06-05	cif/ Updating files of 7246740, 7246741, 7246742, 7246743, 7246744, 7246745, 7246746, 7246747, 7246748, 7246749, 7246750, 7246751, 7246752, 7246753, 7246754, 7246755, 7246756 Original log message: Adding full bibliography for 7246740--7246756.cif.	7246748.cif
283000	2023-05-05	cif/ Adding structures of 7246740, 7246741, 7246742, 7246743, 7246744, 7246745, 7246746, 7246747, 7246748, 7246749, 7246750, 7246751, 7246752, 7246753, 7246754, 7246755, 7246756 via cif-deposit CGI script.	7246748.cif