Crystallography Open Database

Information card for entry 1548140

Preview

Coordinates	1548140.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-hydroxy-3-(hydroxy(5-(4-methylpent-3-en-1-yl)-1,2,3,6- tetrahydro-[1,1'-biphenyl]-2-yl)methylene)-6-methoxycyclohex-5 -ene-1,2,4-trione
Formula	C26 H28 O6
Calculated formula	C26 H28 O6
SMILES	[C@@H]1([C@@H](CC(=CC1)CCC=C(C)C)c1ccccc1)/C(=C/1C(=O)C(=O)C(=C(O)C1=O)OC)O.[C@H]1([C@H](CC(=CC1)CCC=C(C)C)c1ccccc1)/C(=C/1C(=O)C(=O)C(=C(O)C1=O)OC)O
Title of publication	(+)- and (-)-Ecarlottones, Uncommon Chalconoids from Fissistigma latifolium with Pro-Apoptotic Activity.
Authors of publication	Gény, Charlotte; Abou Samra, Alma; Retailleau, Pascal; Iorga, Bogdan I.; Nedev, Hristo; Awang, Khalijah; Roussi, Fanny; Litaudon, Marc; Dumontet, Vincent
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	12
Pages of publication	3179 - 3185
a	24.2616 ± 0.0018 Å
b	7.3548 ± 0.0005 Å
c	26.7947 ± 0.0019 Å
α	90°
β	108.147 ± 0.008°
γ	90°
Cell volume	4543.4 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.1095
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1387
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204791 (current)	2018-01-06	cif/ Updating files of 1548140 Original log message: Adding full bibliography for 1548140.cif.	1548140.cif
203426	2017-11-22	cif/ Adding structures of 1548140 via cif-deposit CGI script.	1548140.cif