Crystallography Open Database

Information card for entry 1548539

Preview

Coordinates	1548539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H31 O5.5
Calculated formula	C20 H31 O5.5
SMILES	[C@@H]12[C@H]3[C@@H](C([C@]1([C@@H](C[C@]14[C@H](C2=C)CC[C@H]([C@H]1O)[C@](C4)(C)O)O)O)(C)C)O3.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	6.2989 ± 0.0002 Å
b	27.0429 ± 0.0006 Å
c	11.3517 ± 0.0003 Å
α	90°
β	104.096 ± 0.001°
γ	90°
Cell volume	1875.43 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0325
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1548539.cif
204491	2017-12-23	cif/ Adding structures of 1548539 via cif-deposit CGI script.	1548539.cif