Crystallography Open Database

Information card for entry 1542946

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Structure parameters

Formula	C29 H42 O4
Calculated formula	C29 H42 O4
SMILES	O1[C@@]2(CC[C@H]3C(C)(C)C[C@@H]3C(=C)CC[C@H]2CC2=C1C(C(=O)C(=C2O)C(=O)[C@H](CC)C)(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	10.7495 ± 0.0003 Å
b	10.9897 ± 0.0003 Å
c	11.3193 ± 0.0003 Å
α	90°
β	106.928 ± 0.001°
γ	90°
Cell volume	1279.25 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0313
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1542946.cif
182531	2016-05-04	cif/ Updating files of 1542945, 1542946, 1542947, 1542948 Original log message: Adding full bibliography for 1542945--1542948.cif.	1542946.cif
180209	2016-03-26	cif/ Adding structures of 1542946 via cif-deposit CGI script.	1542946.cif