Crystallography Open Database

Information card for entry 4109995

Preview

Coordinates	4109995.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(M)-(-)-helicene-like-molecule
Formula	C32 H22 O6
Calculated formula	C32 H22 O6
SMILES	O1c2ccc3ccccc3c2c2c(C1)c(c(c1c2c2c(OC1)ccc1c2cccc1)C(=O)OC)C(=O)OC
Title of publication	Rh-Catalyzed Synthesis of Helically Chiral and Ladder-Type Molecules via [2 + 2 + 2] and Formal [2 + 1 + 2 + 1] Cycloadditions Involving C-C Triple Bond Cleavage
Authors of publication	Ken Tanaka; Akiyoshi Kamisawa; Takeshi Suda; Keiichi Noguchi; Masao Hirano
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12078 - 12079
a	12.8633 ± 0.0007 Å
b	11.9036 ± 0.0006 Å
c	15.9329 ± 0.0008 Å
α	90°
β	94.89 ± 0.004°
γ	90°
Cell volume	2430.8 ± 0.2 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178845 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109995.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109995.cif
58774	2012-05-30	cif/ Adding structures of 4109995 via cif-deposit CGI script.	4109995.cif