Crystallography Open Database

Information card for entry 7247870

Preview

Coordinates	7247870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H16 Cl N O4
Calculated formula	C9 H16 Cl N O4
SMILES	ClC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
Title of publication	Analysis of short contacts in crystals of halogenated amino acids: atom–atom interactions vs. energy frameworks
Authors of publication	De Beer, Francois J.; Jacobs, Frederick J. F.; Ntsila, Akho; Kama, Dumisani V.; Azov, Vladimir A.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	5
Pages of publication	604 - 619
a	9.224 ± 0.0006 Å
b	5.0773 ± 0.0003 Å
c	13.2741 ± 0.0009 Å
α	90°
β	107.467 ± 0.002°
γ	90°
Cell volume	593 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0219
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.0531
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
289440 (current)	2024-02-04	cif/ Updating files of 7247865, 7247866, 7247867, 7247868, 7247869, 7247870, 7247871 Original log message: Adding full bibliography for 7247865--7247871.cif.	7247870.cif
288329	2023-12-15	cif/ Adding structures of 7247865, 7247866, 7247867, 7247868, 7247869, 7247870, 7247871 via cif-deposit CGI script.	7247870.cif