Crystallography Open Database

Information card for entry 1505975

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Structure parameters

Common name	Compound 3
Formula	C16 H18 I N O2
Calculated formula	C16 H18 I N O2
SMILES	C/C=C(/C(=O)N(c1ccccc1I)C(=O)/C(=C/C)C)C
Title of publication	Intramolecular asymmetric Heck reactions: evidence for dynamic kinetic resolution effects.
Authors of publication	McDermott, Michael C.; Stephenson, G. Richard; Hughes, David L.; Walkington, Andrew J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	14
Pages of publication	2917 - 2920
a	14.231 ± 0.0004 Å
b	8.0976 ± 0.0003 Å
c	15.67 ± 0.0004 Å
α	90°
β	116.428 ± 0.0016°
γ	90°
Cell volume	1617.05 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0446
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505975.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505975.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505975.cif
47897	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505973, 1505974, 1505975 via cif-deposit CGI script.	1505975.cif