Crystallography Open Database

Information card for entry 7160097

Preview

Coordinates	7160097.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(2,6-diiodo-4-methylphenyl)-3-methoxypropan-2-ol
Formula	C11 H14 I2 O2
Calculated formula	C11 H14 I2 O2
Title of publication	Efficient and regioselective synthesis of <i>ortho</i>-diiodinated homobenzylic alcohol derivatives: <i>in silico</i> evaluation as potential anticancer IDO/TDO inhibitors.
Authors of publication	Al-Zoubi, Raed M; Al-Jammal, Walid K; Shkoor, Mohanad; Bani-Yaseen, Abdulilah D; Khan, Abbas; Agouni, Abdelali; McDonald, Robert
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	36
Pages of publication	7395 - 7410
a	19.9273 ± 0.0008 Å
b	8.4314 ± 0.0003 Å
c	33.0097 ± 0.0013 Å
α	90°
β	107.202 ± 0.0005°
γ	90°
Cell volume	5298 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0315
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
295331 (current)	2024-10-06	cif/ Updating files of 7160097, 7160098 Original log message: Adding full bibliography for 7160097--7160098.cif.	7160097.cif
294144	2024-08-16	cif/ Adding structures of 7160097, 7160098 via cif-deposit CGI script.	7160097.cif