Crystallography Open Database

Information card for entry 4033195

Preview

Coordinates	4033195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 O6
Calculated formula	C30 H30 O6
SMILES	c1c2C(=O)C=C(C(=O)c2c(cc1CCCCC)O)C1=CC(=O)c2cc(cc(c2C1=O)O)CCCCC
Title of publication	Synthetic Method to Form 2,2'-Bis(naphthoquinone) Compounds.
Authors of publication	Jha, Vishwajeet; Goyal, Navneet; Stevens, Cheryl K.; Stevens, Edwin; Sridhar, Jayalakshmi
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13686 - 13692
a	18.844 ± 0.003 Å
b	5.5118 ± 0.0009 Å
c	12.7313 ± 0.0016 Å
α	90°
β	107.388 ± 0.006°
γ	90°
Cell volume	1261.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0858
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1719
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
204798 (current)	2018-01-06	cif/ Updating files of 4033195 Original log message: Adding full bibliography for 4033195.cif.	4033195.cif
203454	2017-11-23	cif/ Adding structures of 4033195 via cif-deposit CGI script.	4033195.cif