Crystallography Open Database

Information card for entry 7247869

Preview

Coordinates	7247869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 I N O4
Calculated formula	C15 H20 I N O4
SMILES	IC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
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	16.6588 ± 0.0011 Å
b	16.6588 ± 0.0011 Å
c	5.174 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	1243.5 ± 0.17 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7247869.cif
288329	2023-12-15	cif/ Adding structures of 7247865, 7247866, 7247867, 7247868, 7247869, 7247870, 7247871 via cif-deposit CGI script.	7247869.cif