Crystallography Open Database

Information card for entry 1548536

Preview

Coordinates	1548536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H39 O8
Calculated formula	C22 H39 O8
SMILES	O[C@@H]1[C@@H]2[C@@](O)(C([C@H]1O)(C)C)[C@H](O)C[C@]13[C@H]([C@]2(O)C)CC[C@H]([C@H]1O)[C@](O)(C3)C.C(C)O
Title of publication	Anti-inflammatory Grayanane Diterpenoids from the Leaves of Rhododendron molle
Authors of publication	Zhou, Junfei; Liu, Tingting; Zhang, Hanqi; Zheng, Guijuan; Qiu, Yue; Deng, Mengyi; Zhang, Chun; Yao, Guangmin
Journal of publication	Journal of Natural Products
Year of publication	2017
a	10.3826 ± 0.0003 Å
b	10.5016 ± 0.0003 Å
c	19.1653 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2089.67 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0377
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
204488 (current)	2017-12-23	cif/ Adding structures of 1548536 via cif-deposit CGI script.	1548536.cif