Crystallography Open Database

Information card for entry 7055122

Preview

Coordinates	7055122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 O5
Calculated formula	C15 H14 O5
SMILES	C1(=O)C(=O)c2ccccc2C2=C1C[C@H]([C@](C)(CO)O)O2.C1(=O)C(=O)c2ccccc2C2=C1C[C@@H]([C@@](C)(CO)O)O2
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	14.1031 ± 0.0012 Å
b	10.4382 ± 0.0009 Å
c	17.8607 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2629.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	7055122.cif
171300	2015-12-09	cif/ Updating files of 7055120, 7055121, 7055122, 7055123 Original log message: Adding full bibliography for 7055120--7055123.cif.	7055122.cif
158416	2015-09-26	cif/ Adding structures of 7055120, 7055121, 7055122, 7055123 via cif-deposit CGI script.	7055122.cif