Crystallography Open Database

Information card for entry 1553377

Preview

Coordinates	1553377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 N2 O3
Calculated formula	C20 H16 N2 O3
SMILES	c12C3=C4C(=C(C=O)C(=O)O4)C(CC)=CN3CCc1c1ccccc1[nH]2
Title of publication	Alkaloids with Immunosuppressive Activity from the Bark of Pausinystalia yohimbe.
Authors of publication	Liu, Ye; Yu, Heng-Yi; Xu, Hong-Zhe; Liu, Jun-Jun; Meng, Xiang-Gao; Zhou, Ming; Ruan, Han-Li
Journal of publication	Journal of natural products
Year of publication	2018
Journal volume	81
Journal issue	8
Pages of publication	1841 - 1849
a	25.67 ± 0.005 Å
b	7.0317 ± 0.0013 Å
c	17.015 ± 0.003 Å
α	90°
β	103.786 ± 0.003°
γ	90°
Cell volume	2982.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1036
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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