Crystallography Open Database

Information card for entry 1545220

Preview

Coordinates	1545220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H42 O6
Calculated formula	C29 H42 O6
SMILES	O(C)C(=O)C1=CC(=O)[C@@H]2[C@@H](O)[C@]34O[C@@]54[C@](CC[C@@H]3[C@@]1(C)C2)([C@@H]([C@@H]([C@@H]1O[C@H]1[C@@H](C(C)C)C)C)CC5)C
Title of publication	Phomopsterones A and B, Two Functionalized Ergostane-Type Steroids from the Endophytic Fungus Phomopsis sp. TJ507A.
Authors of publication	Hu, Zhengxi; Wu, Ye; Xie, Shuangshuang; Sun, Weiguang; Guo, Yi; Li, Xiao-Nian; Liu, Junjun; Li, Hua; Wang, Jianping; Luo, Zengwei; Xue, Yongbo; Zhang, Yonghui
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	258 - 261
a	6.3717 ± 0.0002 Å
b	18.645 ± 0.0004 Å
c	22.0515 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2619.73 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.041
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
191312 (current)	2017-02-04	cif/ Adding structures of 1545220 via cif-deposit CGI script.	1545220.cif