Crystallography Open Database

Information card for entry 8104763

Preview

Coordinates	8104763.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one
Formula	C16 H14 O5
Calculated formula	C16 H14 O5
SMILES	O(c1cc(OC)c2c(c1)cc1OC(=CC(=O)c1c2O)C)C
Title of publication	The crystal structure of 5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one– rubrofusarin B, C16H14O5
Authors of publication	Zou, Ting-Guang; Guo, Si-Yu; Zhu, Jing-Lin; Wang, Sheng; Lin, Ling-Yin; Tao, Yi-Wen
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	549 - 550
a	9.0005 ± 0.0011 Å
b	16.0386 ± 0.0015 Å
c	9.8434 ± 0.0011 Å
α	90°
β	114.861 ± 0.014°
γ	90°
Cell volume	1289.3 ± 0.3 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
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
273723 (current)	2022-03-16	cif/ Adding structures of 8104763 via cif-deposit CGI script.	8104763.cif