Crystallography Open Database

Information card for entry 1543259

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Structure parameters

Formula	C19 H26 O3
Calculated formula	C19 H26 O3
SMILES	C1(C)(CCC[C@]2(C1=CC(=O)C1=C[C@](CC[C@]21O)(C=C)C)O)C
Title of publication	Aspewentins D-H, 20-Nor-isopimarane Derivatives from the Deep Sea Sediment-Derived Fungus Aspergillus wentii SD-310.
Authors of publication	Li, Xiao-Dong; Li, Xiao-Ming; Li, Xin; Xu, Gang-Ming; Liu, Yang; Wang, Bin-Gui
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	5
Pages of publication	1347 - 1353
a	5.9126 ± 0.0003 Å
b	22.9872 ± 0.0019 Å
c	12.2565 ± 0.0008 Å
α	90°
β	90.513 ± 0.001°
γ	90°
Cell volume	1665.76 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1221
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.2491
Weighted residual factors for all reflections included in the refinement	0.2967
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543259.cif
194547	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1543259.cif
183589	2016-06-17	cif/ Updating files of 1543259 Original log message: Adding full bibliography for 1543259.cif.	1543259.cif
182592	2016-05-06	cif/ Adding structures of 1543259 via cif-deposit CGI script.	1543259.cif