Crystallography Open Database

Information card for entry 7055120

Preview

Coordinates	7055120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Br O3
Calculated formula	C16 H15 Br O3
SMILES	BrC1Cc2c(c(c3ccccc3c2OC1(C)C)C=O)O
Title of publication	Conversion of lapachol to lomatiol: synthesis of novel naphthoquinone derivatives
Authors of publication	Eyong, Kenneth O.; Chinthapally, Kiran; Senthilkumar, Soundararasu; Lamshöft, Marc; Folefoc, Gabriel N.; Baskaran, Sundarababu
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	12
Pages of publication	9611
a	10.998 ± 0.002 Å
b	6.197 ± 0.0012 Å
c	21.583 ± 0.004 Å
α	90°
β	103.25 ± 0.03°
γ	90°
Cell volume	1431.8 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7055120.cif
171300	2015-12-09	cif/ Updating files of 7055120, 7055121, 7055122, 7055123 Original log message: Adding full bibliography for 7055120--7055123.cif.	7055120.cif
158416	2015-09-26	cif/ Adding structures of 7055120, 7055121, 7055122, 7055123 via cif-deposit CGI script.	7055120.cif