Crystallography Open Database

Information card for entry 1545003

Preview

Coordinates	1545003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H90 N8 O15
Calculated formula	C59 H88 N8 O15
SMILES	O=C1O[C@@H]([C@H](NC(=O)CC)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N3[C@H]1CCC3)Cc1ccc(O)cc1)C)CC(C)C)CCC2)C(C)C)CC(C)C)Cc1ccccc1)C.O=C(OCC)C.O=C(OCC)C.O
Title of publication	Octaminomycins A and B, Cyclic Octadepsipeptides Active against Plasmodium falciparum.
Authors of publication	Jang, Jun-Pil; Nogawa, Toshihiko; Futamura, Yushi; Shimizu, Takeshi; Hashizume, Daisuke; Takahashi, Shunji; Jang, Jae-Hyuk; Ahn, Jong Seog; Osada, Hiroyuki
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	1
Pages of publication	134 - 140
a	11.152 ± 0.0008 Å
b	16.7802 ± 0.0012 Å
c	35.226 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6591.9 ± 0.9 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.1916
Residual factor for significantly intense reflections	0.1145
Weighted residual factors for significantly intense reflections	0.2633
Weighted residual factors for all reflections included in the refinement	0.2857
Goodness-of-fit parameter for all reflections included in the refinement	1.522
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191357 (current)	2017-02-04	cif/ Updating files of 1545003 Original log message: Adding full bibliography for 1545003.cif.	1545003.cif
189912	2017-01-06	cif/ Adding structures of 1545003 via cif-deposit CGI script.	1545003.cif