Crystallography Open Database

Information card for entry 4030242

Preview

Coordinates	4030242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H34 O6
Calculated formula	C38 H34 O6
SMILES	c1(c(c2C(=O)c3cc(c(cc3[C@H](c2cc1C)[C@H]1c2c(C(=O)c3c(c(c(cc13)C)C(C)=O)O)cc(c(c2)C)C)C)C)O)C(=O)C
Title of publication	Synthesis of tri-, tetra-, and pentacarbonyl derivatives via ozonolysis of 1,4-dienes and cyclization to polyaromatic systems.
Authors of publication	Kersten, Laura; Harms, Klaus; Hilt, Gerhard
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	23
Pages of publication	11661 - 11673
a	18.1968 ± 0.0012 Å
b	18.4667 ± 0.0011 Å
c	17.8241 ± 0.0012 Å
α	90°
β	107.936 ± 0.002°
γ	90°
Cell volume	5698.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1078
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178481 (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 4/03/02.	4030242.cif
131403	2015-02-07	cif/ Updating files of 4030241, 4030242 Original log message: Adding full bibliography for 4030241--4030242.cif.	4030242.cif
127845	2014-11-22	cif/ Adding structures of 4030241, 4030242 via cif-deposit CGI script.	4030242.cif