Crystallography Open Database

Information card for entry 1545275

Preview

Coordinates	1545275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H61 Br O9
Calculated formula	C42 H61 Br O9
SMILES	Brc1ccc(C(=O)OC[C@@H]2C[C@@H](O)[C@H]3[C@@](O)(CC=C4[C@H](CC[C@@]4(C[C@H]23)C)[C@H](C)COC(=O)[C@H]([C@]2(O)O[C@@H]([C@@H](C[C@H]2C)C)[C@@H](C(=O)CC)C)C)C)cc1
Title of publication	Cytotoxic Fusicoccane-Type Diterpenoids from Streptomyces violascens Isolated from Ailuropoda melanoleuca Feces
Authors of publication	Zheng, Dan; Han, Li; Qu, Xiaodan; Chen, Xiu; Zhong, Jialiang; Bi, Xiaoxu; Liu, Jiang; Jiang, Yi; Jiang, Chenglin; Huang, Xueshi
Journal of publication	Journal of Natural Products
Year of publication	2017
a	10.274 ± 0.002 Å
b	26.322 ± 0.005 Å
c	30.561 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	8265 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.2157
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
192202 (current)	2017-02-17	cif/ Adding structures of 1545275 via cif-deposit CGI script.	1545275.cif