Crystallography Open Database

Information card for entry 2020925

2020924 << 2020925 >> 2020926

Preview

Coordinates	2020925.cif
Structure factors	2020925.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(2<i>H</i>-1,3-Benzodioxol-5-yl)-6-methoxy-8,8-dimethyl-4<i>H</i>,8<i>H</i>-pyrano[2,3-<i>h</i>]chromen-4-one‒ (2<i>E</i>)-1-(4-{[(2<i>E</i>)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one‒ethanol (2/1/0.13)
Formula	C69.27 H64.81 O16.14
Calculated formula	C69.2692 H64.8076 O16.1346
Title of publication	Deciphering composition and connectivity of a natural product with the assistance of MS and 2D NMR
Authors of publication	Vinokur, Anastasiya I.; White, Paul B.; Fotsing, Maurice Tagatsing; Arderne, Charmaine; Ndinteh, Derek Tantoh; Vestling, Martha M.; Guzei, Ilia A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	11
Pages of publication	994 - 1002
a	12.519 ± 0.003 Å
b	12.594 ± 0.003 Å
c	19.975 ± 0.004 Å
α	80.12 ± 0.03°
β	89.69 ± 0.03°
γ	68.02 ± 0.03°
Cell volume	2871.2 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.102
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205316 (current)	2018-01-17	cif/ hkl/ Adding structures of 2020925 via cif-deposit CGI script.	2020925.cif 2020925.hkl