Crystallography Open Database

Information card for entry 1529429

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Structure parameters

Formula	C15 H17 F3 O3
Calculated formula	C15 H17 F3 O3
SMILES	FC(F)(F)/C1=C/CC[C@]2(O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1)C
Title of publication	Syntheses and Biological Evaluation of Costunolide, Parthenolide, and Their Fluorinated Analogues.
Authors of publication	Yang, Zhong-Jin; Ge, Wei-Zhi; Li, Qiu-Ying; Lu, Yaxin; Gong, Jian-Miao; Kuang, Bei-Jia; Xi, Xiaonan; Wu, Haiting; Zhang, Quan; Chen, Yue
Journal of publication	Journal of medicinal chemistry
Year of publication	2015
Journal volume	58
Journal issue	17
Pages of publication	7007 - 7020
a	8.511 ± 0.004 Å
b	11.945 ± 0.006 Å
c	14.173 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1440.9 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0268
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529429.cif
160541	2015-10-06	cif/ Updating files of 1529429 Original log message: Adding full bibliography for 1529429.cif.	1529429.cif
153581	2015-08-22	cif/ Adding structures of 1529429 via cif-deposit CGI script.	1529429.cif