Crystallography Open Database

Information card for entry 4109994

Preview

Coordinates	4109994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 O6
Calculated formula	C32 H22 O6
SMILES	O1c2c(c3c(c(c4c(c3C(=O)OC)COc3c4c4c(cc3)cccc4)C(=O)OC)C1)c1c(cc2)cccc1
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	41.62 ± 0.04 Å
b	13.645 ± 0.013 Å
c	16.763 ± 0.016 Å
α	90°
β	99.127 ± 0.018°
γ	90°
Cell volume	9399 ± 16 Å³
Cell temperature	95 K
Ambient diffraction temperature	95 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1144
Residual factor for significantly intense reflections	0.0911
Weighted residual factors for significantly intense reflections	0.2404
Weighted residual factors for all reflections included in the refinement	0.2566
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	1 Å
Diffraction radiation type	synchrotron
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.	4109994.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109994.cif
58773	2012-05-30	cif/ Adding structures of 4109994 via cif-deposit CGI script.	4109994.cif