Crystallography Open Database

Information card for entry 7246756

Preview

Coordinates	7246756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 F N O5
Calculated formula	C13 H16 F N O5
SMILES	[NH2+]1CCCC1C(=O)O.Fc1ccccc1C(O)C(=O)O.[NH2+]1CCCC1C(=O)[O-].Fc1ccccc1C(O)C(=O)[O-]
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	12.591 ± 0.002 Å
b	8.7414 ± 0.0012 Å
c	12.6758 ± 0.0014 Å
α	90°
β	104.824 ± 0.014°
γ	90°
Cell volume	1348.7 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
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.	7246756.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.	7246756.cif