Crystallography Open Database

Information card for entry 4030082

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Structure parameters

Formula	C18 H20 I N O2 S
Calculated formula	C18 H20 I N O2 S
SMILES	IC[C@H]1N(S(=O)(=O)c2ccc(cc2)C)C[C@H](C1)c1ccccc1.IC[C@@H]1N(S(=O)(=O)c2ccc(cc2)C)C[C@@H](C1)c1ccccc1
Title of publication	Regioselective (Diacetoxyiodo)benzene-Promoted Halocyclization of Unfunctionalized Olefins.
Authors of publication	Liu, Gong-Qing; Li, Yue-Ming
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	21
Pages of publication	10094
a	10.911 ± 0.002 Å
b	15.095 ± 0.003 Å
c	11.664 ± 0.002 Å
α	90°
β	113.3 ± 0.03°
γ	90°
Cell volume	1764.4 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 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	0.0421
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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.	4030082.cif
178479	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00.	4030082.cif
127168	2014-11-12	cif/ Updating files of 4030082 Original log message: Adding full bibliography for 4030082.cif.	4030082.cif
125622	2014-10-21	cif/ Adding structures of 4030082 via cif-deposit CGI script.	4030082.cif