Crystallography Open Database

Information card for entry 1548538

Preview

Coordinates	1548538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 O8
Calculated formula	C24 H36 O8
SMILES	O1[C@H]2[C@@H]3[C@@](O)(C([C@@H]12)(C)C)[C@H](OC(=O)C)C[C@]12[C@H]([C@]3(O)C)CC[C@H]([C@H]1OC(=O)C)[C@](O)(C2)C
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	8.7254 ± 0.0002 Å
b	13.1452 ± 0.0003 Å
c	20.1229 ± 0.0005 Å
α	90°
β	98.593 ± 0.001°
γ	90°
Cell volume	2282.13 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0345
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
204490 (current)	2017-12-23	cif/ Adding structures of 1548538 via cif-deposit CGI script.	1548538.cif