Crystallography Open Database

Information card for entry 1553297

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Coordinates	1553297.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PC-3
Formula	C37 H26 N2 O7
Calculated formula	C37 H26 N2 O7
SMILES	C1(=O)N2CCc3cc4c(c5c3c2c(c2c5ccc(c2)OC)c2c3c5c(CCN13)cc1c(c5c3ccc(cc23)OC)OCO1)OCO4
Title of publication	Cerasoidine, a Bis-aporphine Alkaloid Isolated from Polyalthia cerasoides during Screening for Wnt Signal Inhibitors.
Authors of publication	Shono, Takumi; Ishikawa, Naoki; Toume, Kazufumi; Arai, Midori A.; Masu, Hyuma; Koyano, Takashi; Kowithayakorn, Thaworn; Ishibashi, Masami
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	8
Pages of publication	2083 - 2088
a	8.2263 ± 0.0002 Å
b	19.2406 ± 0.0005 Å
c	16.9322 ± 0.0005 Å
α	90°
β	93.261 ± 0.002°
γ	90°
Cell volume	2675.67 ± 0.12 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
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	0.0784
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1526
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234069 (current)	2019-11-23	cif/ Adding structures of 1553297 via cif-deposit CGI script.	1553297.cif