Crystallography Open Database

Information card for entry 4022908

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Structure parameters

Formula	C38 H32 O5
Calculated formula	C38 H32 O5
SMILES	O(c1ccc(cc1)c1ccc(c(c1/C(=C\1C=CC(=O)C=C1)c1ccc(OC)cc1)C#Cc1ccc(OC)cc1)COC)C
Title of publication	A New Unusual Natural Pigment from Selaginella sinensis and Its Noticeable Physicochemical Properties
Authors of publication	Li-Ping Zhang; Yong-Min Liang; Xiu-Cheng Wei; Dong-Liang Cheng
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	3921 - 3924
a	9.882 ± 0.002 Å
b	11.409 ± 0.002 Å
c	14.987 ± 0.003 Å
α	103.72 ± 0.01°
β	95.62 ± 0.02°
γ	108.65 ± 0.01°
Cell volume	1527.46 ± 0.59 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0649
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	0.921
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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