Crystallography Open Database

Information card for entry 4026053

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Structure parameters

Formula	C16 H11 I2 N O
Calculated formula	C16 H11 I2 N O
SMILES	Ic1nc2c(c(I)c1c1ccc(OC)cc1)cccc2
Title of publication	Synthesis of 2,4-Diiodoquinolines via the Photochemical Cyclization of o-Alkynylaryl Isocyanides with Iodine
Authors of publication	Takenori Mitamura; Akiya Ogawa
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1163 - 1166
a	36.7158 ± 0.0007 Å
b	8.06317 ± 0.00015 Å
c	20.2857 ± 0.0004 Å
α	90°
β	92.587 ± 0.0007°
γ	90°
Cell volume	5999.4 ± 0.2 Å³
Cell temperature	103.1 K
Ambient diffraction temperature	103.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.206
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026053.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026053.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026053.cif
37463	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026053 via cif-deposit CGI script.	4026053.cif