Crystallography Open Database

Information card for entry 7225212

Preview

Coordinates	7225212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H47 O3
Calculated formula	C30 H47 O3
SMILES	O1C2=C(C(=O)C(C(=O)C2(C)C)(C)C)[C@H]([C@H]2[C@]1(CC[C@H]1C(C[C@@H]1[C@H](CC2)C)(C)C)C)CC(C)C
Title of publication	Isolation and Biomimetic Total Synthesis of Tomentodiones A-B, Terpenoid-conjugated Phloroglucinols from the Leaves of Rhodomyrtus tomentosa
Authors of publication	Liu, Hong-Xin; Chen, Kai; Tang, Gui-Hua; Yuan, Yun-Fei; Tan, Haibo; Qiu, SX
Journal of publication	RSC Adv.
Year of publication	2016
a	10.0146 ± 0.0003 Å
b	10.5472 ± 0.0002 Å
c	26.3161 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2779.66 ± 0.11 Å³
Cell temperature	292.55 ± 0.1 K
Ambient diffraction temperature	292.55 ± 0.1 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	0.0514
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
182901 (current)	2016-05-12	cif/ Adding structures of 7225212 via cif-deposit CGI script.	7225212.cif