Crystallography Open Database

Information card for entry 1559418

Preview

Coordinates	1559418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H54 Cl2 N4 O6
Calculated formula	C43 H50 Cl2 N4 O6
SMILES	ClCCl.O(C(=O)C1=C2Nc3ccccc3[C@]32CCN2C[C@]4(C[C@H]5[C@@H]6N(C4)c4c(cccc4)[C@@]46[C@H]6N(C[C@H]7O[C@H]7[C@@]6(CC)C5)CC4)[C@@H]4OCC[C@@]4([C@@H]32)C1)C.O.O
Title of publication	Tabernaesines A-I, Cytotoxic Aspidosperma-Aspidosperma-Type Bisindole Alkaloids from <i>Tabernaemontana pachysiphon</i>.
Authors of publication	Yi, Wen-Fang; Ding, Xiao; Chen, Yuan-Zhi; Adelakun, Tiwalade A.; Zhang, Yu; Hao, Xiao-Jiang
Journal of publication	Journal of natural products
Year of publication	2020
a	11.275 ± 0.0003 Å
b	14.6945 ± 0.0005 Å
c	24.4728 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4054.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0975
Residual factor for significantly intense reflections	0.0968
Weighted residual factors for significantly intense reflections	0.2739
Weighted residual factors for all reflections included in the refinement	0.2747
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
258638 (current)	2020-10-30	cif/ Adding structures of 1559418 via cif-deposit CGI script.	1559418.cif