Crystallography Open Database

Information card for entry 1546738

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Structure parameters

Formula	C29 H44 O3
Calculated formula	C29 H44 O3
SMILES	O1C2=C(C(=O)C(=C(OC)C2(C)C)C)[C@H](C[C@]21C=C1[C@H](CC2)[C@H](C)CC[C@H]1C(C)C)C(C)C
Title of publication	Anti-inflammatory Meroterpenoids from Baeckea frutescens.
Authors of publication	Hou, Ji-Qin; Guo, Cui; Zhao, Jian-Juan; Dong, Yang-Yang; Hu, Xiao-Long; He, Qi-Wei; Zhang, Bao-Bao; Yan, Ming; Wang, Hao
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	8
Pages of publication	2204 - 2214
a	14.1074 ± 0.0002 Å
b	5.8267 ± 0.0001 Å
c	17.4282 ± 0.0002 Å
α	90°
β	112.703 ± 0.002°
γ	90°
Cell volume	1321.59 ± 0.04 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0316
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
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.	1546738.cif
200675	2017-09-12	cif/ Updating files of 1546738 Original log message: Adding full bibliography for 1546738.cif.	1546738.cif
199391	2017-07-29	cif/ Adding structures of 1546738 via cif-deposit CGI script.	1546738.cif