Crystallography Open Database

Information card for entry 1559813

Preview

Coordinates	1559813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O7
Calculated formula	C16 H16 O7
Title of publication	NMR Structure Elucidation of Naphthoquinones from Quambalaria cyanescens
Authors of publication	Procházková, Eliška; Kucherak, Oleksandr; Stodůlková, Eva; Tošner, Zdeněk; Císařová, Ivana; Flieger, Miroslav; Kolařík, Miroslav; Baszczyňski, Ondřej
Journal of publication	Journal of Natural Products
Year of publication	2020
a	10.4098 ± 0.0005 Å
b	21.2446 ± 0.0011 Å
c	21.6607 ± 0.0012 Å
α	68.899 ± 0.003°
β	86.272 ± 0.003°
γ	81.935 ± 0.003°
Cell volume	4424.4 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.235
Residual factor for significantly intense reflections	0.1091
Weighted residual factors for significantly intense reflections	0.2562
Weighted residual factors for all reflections included in the refinement	0.312
Goodness-of-fit parameter for all reflections included in the refinement	1.236
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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