Crystallography Open Database

Information card for entry 7157978

Preview

Coordinates	7157978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 Cl3 O3
Calculated formula	C17 H15 Cl3 O3
Title of publication	Synthesis of fused 1,2-naphthoquinones with cytotoxic activity using a one-pot three-step reaction.
Authors of publication	Nechaev, Anton A.; Jagtap, Pratap R.; BaŽíková, Ema; Neumannová, Johana; Císařová, Ivana; Matoušová, Eliška
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	15
Pages of publication	3434 - 3440
a	21.5473 ± 0.0006 Å
b	6.9275 ± 0.0002 Å
c	10.8993 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1626.93 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.165
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
264963 (current)	2021-05-05	cif/ Updating files of 7157978 Original log message: Adding full bibliography for 7157978.cif.	7157978.cif
263158	2021-03-19	cif/ Adding structures of 7157978 via cif-deposit CGI script.	7157978.cif