Crystallography Open Database

Information card for entry 1542945

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Structure parameters

Formula	C28 H40 O4
Calculated formula	C28 H40 O4
SMILES	OC1=C(C(=O)C(C2=C1C[C@@H]1CC/C(=C/CC(/C=C/C[C@]1(O2)C)(C)C)C)(C)C)C(=O)C(C)C.OC1=C(C(=O)C(C2=C1C[C@H]1CC/C(=C/CC(/C=C/C[C@@]1(O2)C)(C)C)C)(C)C)C(=O)C(C)C
Title of publication	Hyperjapones A-E, Terpenoid Polymethylated Acylphloroglucinols from Hypericum japonicum.
Authors of publication	Yang, Xing-Wei; Li, Yan-Ping; Su, Jia; Ma, Wei-Guang; Xu, Gang
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	8
Pages of publication	1876 - 1879
a	11.2485 ± 0.0003 Å
b	11.2825 ± 0.0003 Å
c	20.3694 ± 0.0006 Å
α	90°
β	100.559 ± 0.001°
γ	90°
Cell volume	2541.33 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1542945.cif
182531	2016-05-04	cif/ Updating files of 1542945, 1542946, 1542947, 1542948 Original log message: Adding full bibliography for 1542945--1542948.cif.	1542945.cif
180208	2016-03-26	cif/ Adding structures of 1542945 via cif-deposit CGI script.	1542945.cif