Crystallography Open Database

Information card for entry 4038405

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Structure parameters

Formula	C15 H6 F4 I N O
Calculated formula	C15 H6 F4 I N O
SMILES	Ic1c(Oc2c(F)c(F)nc(F)c2F)ccc2ccccc12
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	4.6677 ± 0.0003 Å
b	11.0185 ± 0.0007 Å
c	13.017 ± 0.0008 Å
α	90°
β	90.865 ± 0.002°
γ	90°
Cell volume	669.4 ± 0.07 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0176
Residual factor for significantly intense reflections	0.0163
Weighted residual factors for significantly intense reflections	0.0397
Weighted residual factors for all reflections included in the refinement	0.0401
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	4038405.cif
252287	2020-05-23	cif/ Adding structures of 4038405 via cif-deposit CGI script.	4038405.cif