Crystallography Open Database

Information card for entry 1552681

Preview

Coordinates	1552681.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Arbophyllinine B
Formula	C20 H28 N2 O6
Calculated formula	C20 H28 N2 O6
SMILES	O[C@@H](C)[C@]12OCC(=O)[C@H]1C[C@@H]1N(=O)(C2)CCc2c1[nH]c1c2cccc1.O.OC
Title of publication	A Cytotoxic Indole Characterized by Incorporation of a Unique Carbon-Nitrogen Skeleton and Two Pentacyclic Corynanthean Alkaloids Incorporating a Substituted Tetrahydrofuranone Ring from <i>Kopsia arborea</i>.
Authors of publication	Wong, Soon-Kit; Wong, Suet-Pick; Sim, Kae-Shin; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	7
Pages of publication	1902 - 1907
a	6.7413 ± 0.0005 Å
b	41.936 ± 0.004 Å
c	6.7867 ± 0.0005 Å
α	90°
β	101.551 ± 0.007°
γ	90°
Cell volume	1879.8 ± 0.3 Å³
Cell temperature	99.8 ± 0.6 K
Ambient diffraction temperature	99.8 ± 0.6 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222206 (current)	2019-11-04	cif/ Adding structures of 1552681 via cif-deposit CGI script.	1552681.cif