Crystallography Open Database

Information card for entry 7055121

Preview

Coordinates	7055121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 O4
Calculated formula	C15 H12 O4
SMILES	c1cccc2C(=O)C3=C([C@@H]([C@@H](C(=C)C)O3)O)C(=O)c12
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	10.439 ± 0.003 Å
b	5.0804 ± 0.0019 Å
c	11.712 ± 0.004 Å
α	90°
β	99.816 ± 0.014°
γ	90°
Cell volume	612 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.1322
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1622
Weighted residual factors for all reflections included in the refinement	0.1963
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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.	7055121.cif
171300	2015-12-09	cif/ Updating files of 7055120, 7055121, 7055122, 7055123 Original log message: Adding full bibliography for 7055120--7055123.cif.	7055121.cif
158416	2015-09-26	cif/ Adding structures of 7055120, 7055121, 7055122, 7055123 via cif-deposit CGI script.	7055121.cif