Crystallography Open Database

Information card for entry 4028257

Preview

Coordinates	4028257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 N O4
Calculated formula	C18 H13 N O4
SMILES	n12c(cc3cc(cc(c4cc5OCOc5cc4c1=O)c23)OC)C
Title of publication	Convergent Total Syntheses of the Amaryllidaceae Alkaloids Lycoranine A, Lycoranine B, and 2-Methoxypratosine
Authors of publication	Hye Sun Kim; Martin G. Banwell; Anthony C. Willis
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	5103 - 5109
a	4.9832 ± 0.0003 Å
b	16.4133 ± 0.0007 Å
c	16.4878 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1348.55 ± 0.11 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for all reflections	0.0911
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	0.9826
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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