Crystallography Open Database

Information card for entry 4030078

Preview

Coordinates	4030078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H31 I N2
Calculated formula	C35 H31 I N2
SMILES	c1ccc2c([C@H]3[C@@H](c4c2ccc[n+]4C)C2(c4ccccc4)[C@H]4CC[C@@H]2[C@@H]2CC[C@H]4C32c2ccccc2)n1.[I-].c1ccc2c([C@@H]3[C@H](c4c2ccc[n+]4C)C2(c4ccccc4)[C@@H]4CC[C@H]2[C@H]2CC[C@@H]4C32c2ccccc2)n1.[I-]
Title of publication	Deformative Transition of the Menschutkin Reaction and Helical Atropisomers in a Congested Polyheterocyclic System.
Authors of publication	Chang, Yung-Yu; Ho, Tse-Lok; Chung, Wen-Sheng
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	21
Pages of publication	9970
a	7.5251 ± 0.0001 Å
b	12.265 ± 0.0002 Å
c	14.723 ± 0.0003 Å
α	81.826 ± 0.001°
β	83.455 ± 0.001°
γ	83.827 ± 0.001°
Cell volume	1330.52 ± 0.04 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
178479 (current)	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.	4030078.cif
127165	2014-11-12	cif/ Updating files of 4030076, 4030077, 4030078, 4030079 Original log message: Adding full bibliography for 4030076--4030079.cif.	4030078.cif
125617	2014-10-21	cif/ Adding structures of 4030078 via cif-deposit CGI script.	4030078.cif