Crystallography Open Database

Information card for entry 7246741

Preview

Coordinates	7246741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 Cl N2 O5
Calculated formula	C16 H21 Cl N2 O5
SMILES	Clc1ccccc1[C@@H](O)C(=O)O.O=C1CCCN1[C@H](CC)C(=O)N
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	11.8318 ± 0.0007 Å
b	5.8252 ± 0.0003 Å
c	13.9008 ± 0.0008 Å
α	90°
β	113.879 ± 0.007°
γ	90°
Cell volume	876.07 ± 0.1 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.162
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	7246741.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.	7246741.cif