Crystallography Open Database

Information card for entry 4038406

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Structure parameters

Formula	C20 H13 F4 I2 N O2
Calculated formula	C20 H13 F4 I2 N O2
SMILES	Ic1c(O)c(I)cc(c1)C(C)(C)c1ccc(Oc2c(F)c(F)nc(F)c2F)cc1
Title of publication	Protecting Group Controlled Remote Regioselective Electrophilic Aromatic Halogenation Reactions.
Authors of publication	Brittain, William David George; Cobb, Steven L.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	12.3523 ± 0.0003 Å
b	12.789 ± 0.0003 Å
c	12.8327 ± 0.0003 Å
α	90°
β	94.17 ± 0.002°
γ	90°
Cell volume	2021.86 ± 0.08 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
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	0.0426
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038406.cif
252288	2020-05-23	cif/ Adding structures of 4038406 via cif-deposit CGI script.	4038406.cif