Crystallography Open Database

Information card for entry 4036253

Preview

Coordinates	4036253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H114 N9 O39
Calculated formula	C110 H114 N9 O39
SMILES	O=N(=O)c1ccc(C(=O)O[C@H]2CCCCC/C(=C\C(=O)O[C@@H](CCC[C@H](OC(=O)c3ccc(N(=O)=O)cc3)CCC[C@H](OC(=O)c3ccc(N(=O)=O)cc3)CCC[C@H](OC(=O)c3ccc(N(=O)=O)cc3)CCC[C@@H](OC(=O)c3ccc(N(=O)=O)cc3)C[C@@H](OC(=O)c3ccc(N(=O)=O)cc3)C[C@H](OC(=O)c3ccc(N(=O)=O)cc3)CCC[C@@H](OC(=O)c3ccc(N(=O)=O)cc3)CCC[C@@H](OC(=O)c3ccc(N(=O)=O)cc3)C2)C(C)(C)C)C)cc1.O=C(C)C
Title of publication	Bastimolide A, a Potent Antimalarial Polyhydroxy Macrolide from the Marine Cyanobacterium Okeania hirsuta.
Authors of publication	Shao, Chang-Lun; Linington, Roger G.; Balunas, Marcy J.; Centeno, Argelis; Boudreau, Paul; Zhang, Chen; Engene, Niclas; Spadafora, Carmenza; Mutka, Tina S.; Kyle, Dennis E.; Gerwick, Lena; Wang, Chang-Yun; Gerwick, William H.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	16
Pages of publication	7849 - 7855
a	10.7088 ± 0.0006 Å
b	44.986 ± 0.002 Å
c	11.2096 ± 0.0006 Å
α	90°
β	91.109 ± 0.003°
γ	90°
Cell volume	5399.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1143
Residual factor for significantly intense reflections	0.1129
Weighted residual factors for significantly intense reflections	0.2987
Weighted residual factors for all reflections included in the refinement	0.2996
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
234458 (current)	2019-11-23	cif/ Adding structures of 4036253 via cif-deposit CGI script.	4036253.cif