Crystallography Open Database

Information card for entry 1552699

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Structure parameters

Formula	C25 H38 O7
Calculated formula	C25 H38 O7
SMILES	[C@]12(CC[C@H]([C@]3([C@H](/C=C(/[C@H](C[C@H]1C(=CC(=O)O2)C(C)C)O)C)[C@@H](C(=O)OC)[C@H](C)O3)O)C)C
Title of publication	Antimicrobial Dolabellanes and Atranones from a Marine-Derived Strain of the Toxigenic Fungus <i>Stachybotrys chartarum</i>.
Authors of publication	Yang, Beiye; He, Yan; Lin, Shuang; Zhang, Jinwen; Li, Huaqiang; Wang, Jianping; Hu, Zhengxi; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	7
Pages of publication	1923 - 1929
a	9.5715 ± 0.0002 Å
b	13.8018 ± 0.0003 Å
c	9.9943 ± 0.0002 Å
α	90°
β	114.045 ± 0.001°
γ	90°
Cell volume	1205.72 ± 0.04 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0236
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552699.cif
222224	2019-11-04	cif/ Adding structures of 1552699 via cif-deposit CGI script.	1552699.cif