Crystallography Open Database

Information card for entry 1543749

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Structure parameters

Formula	C29 H44 O3
Calculated formula	C29 H44 O3
SMILES	O=C1C2=C(O[C@@]3([C@@H]4[C@@H](CC/C(=C/CC3)C)C(C4)(C)C)C[C@@H]2C(C)C)C(C(=O)C1(C)C)(C)C
Title of publication	Meroterpenoids with New Skeletons from Myrtus communis and Structure Revision of Myrtucommulone K.
Authors of publication	Liu, Chao; Ang, Song; Huang, Xiao-Jun; Tian, Hai-Yan; Deng, Yuan-Yuan; Zhang, Dong-Mei; Wang, Ying; Ye, Wen-Cai; Wang, Lei
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	16
Pages of publication	4004 - 4007
a	12.1091 ± 0.0005 Å
b	8.3218 ± 0.0004 Å
c	12.7681 ± 0.0006 Å
α	90°
β	93.387 ± 0.004°
γ	90°
Cell volume	1284.39 ± 0.1 Å³
Cell temperature	173 ± 0.2 K
Ambient diffraction temperature	173 ± 0.2 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	0.0341
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1543749.cif
187961	2016-11-06	cif/ Updating files of 1543749, 1543750, 1543751 Original log message: Adding full bibliography for 1543749--1543751.cif.	1543749.cif
184728	2016-07-30	cif/ Adding structures of 1543749 via cif-deposit CGI script.	1543749.cif