Crystallography Open Database

Information card for entry 7159943

Preview

Coordinates	7159943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 O4
Calculated formula	C17 H22 O4
SMILES	O1C=C2C(=CC(=O)[C@](O)([C@H]2CC(=O)[C@H](CC)C)C)C=C1C
Title of publication	Neuroprotective azaphilones from a deep-sea derived fungus <i>Penicillium</i> sp. SCSIO41030.
Authors of publication	Chen, Weihao; Jiang, Jiahui; Pang, Xiaoyan; Song, Yingying; Yang, Zhiyou; Wang, Junfeng; Liu, Yonghong
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	22
Pages of publication	4521 - 4527
a	5.6306 ± 0.0002 Å
b	22.6115 ± 0.0008 Å
c	12.114 ± 0.0005 Å
α	90°
β	93.781 ± 0.004°
γ	90°
Cell volume	1538.95 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 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	0.0656
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1706
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7159943.cif
293235	2024-07-05	cif/ Updating files of 7159942, 7159943 Original log message: Adding full bibliography for 7159942--7159943.cif.	7159943.cif
291809	2024-05-11	cif/ Adding structures of 7159942, 7159943 via cif-deposit CGI script.	7159943.cif