Crystallography Open Database

Information card for entry 1543526

Preview

Coordinates	1543526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H38 O15 S
Calculated formula	C35 H38 O15 S
SMILES	S([C@@]12[C@](O)(C(=O)c3c(cccc3O)C1=O)[C@@H](O[C@H](C2)CC(=O)OC)C)[C@@]12[C@](O)(C(=O)c3c(cccc3O)C1=O)[C@@H](O[C@H](C2)CC(=O)OC)C.OC
Title of publication	Naquihexcin A, a S-Bridged Pyranonaphthoquinone Dimer Bearing an Unsaturated Hexuronic Acid Moiety from a Sponge-Derived Streptomyces sp. HDN-10-293.
Authors of publication	Che, Qian; Tan, Hongsheng; Han, Xiaoning; Zhang, Xiaomin; Gu, Qianqun; Zhu, Tianjiao; Li, Dehai
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	3358 - 3361
a	13.5014 ± 0.0009 Å
b	15.6835 ± 0.0009 Å
c	16.226 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3435.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0784
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1489
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184980 (current)	2016-08-05	cif/ Updating files of 1543526 Original log message: Adding full bibliography for 1543526.cif.	1543526.cif
183912	2016-06-25	cif/ Adding structures of 1543526 via cif-deposit CGI script.	1543526.cif