Crystallography Open Database

Information card for entry 1557895

Preview

Coordinates	1557895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H48 O4
Calculated formula	C28 H48 O4
SMILES	O.O[C@H]1CC[C@@]2([C@@]3(C(=O)[C@H]4[C@@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC4)(CC3)C)[C@@H](O)C[C@H]2C1)C
Title of publication	Spiroseoflosterol, a Rearranged Ergostane-Steroid from the Fruiting Bodies of Butyriboletus roseoflavus
Authors of publication	Su, Li-Hua; Geng, Chang-An; Li, Tian-Ze; Huang, Xiao-Yan; Ma, Yun-Bao; Zhang, Xue-Mei; Wu, Gang; Yang, Zhu-Liang; Chen, Ji-Jun
Journal of publication	Journal of Natural Products
Year of publication	2020
a	45.216 ± 0.002 Å
b	6.5755 ± 0.0003 Å
c	9.061 ± 0.0004 Å
α	90°
β	95.407 ± 0.003°
γ	90°
Cell volume	2682 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1767
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
251110 (current)	2020-04-23	cif/ Adding structures of 1557895 via cif-deposit CGI script.	1557895.cif