Crystallography Open Database

Information card for entry 7228113

Preview

Coordinates	7228113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H44 O3
Calculated formula	C29 H44 O3
SMILES	O1[C@@]2(CC[C@]34[C@H]2[C@H]3[C@@H](CC[C@H]4C)C(C)C)C[C@@H](C2=C1C(C(=O)C(C2=O)(C)C)(C)C)C(C)C
Title of publication	Myrtucomvalones A‒C, three unusual triketone‒sesquiterpene adducts from the leaves of Myrtus communis ‘Variegata’
Authors of publication	Chen, Ming; Chen, Li-Feng; Li, Man-Mei; Li, Ni-Ping; Cao, Jia-Qing; Wang, Ying; Li, Yao-Lan; Wang, Lei; Ye, Wen-Cai
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	37
Pages of publication	22735
a	6.0056 ± 0.0001 Å
b	18.0532 ± 0.0004 Å
c	23.3138 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2527.69 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0327
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
195778 (current)	2017-04-26	cif/ Adding structures of 7228113, 7228114 via cif-deposit CGI script.	7228113.cif