Crystallography Open Database

Information card for entry 1552684

Preview

Coordinates	1552684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.5 H38.5 O10.5
Calculated formula	C20.5 H38.5 O10.5
SMILES	[C@H]12[C@@H](O)[C@H](O)C(C)(C)[C@@]2(O)[C@@H](C[C@]23[C@H](C1=C)CC[C@](O)(C2)[C@](O)(C3)C)O.O.O.OC.O.O
Title of publication	Grayanane Diterpenoids from the Leaves of <i>Rhododendron auriculatum</i> and Their Analgesic Activities.
Authors of publication	Sun, Na; Zheng, Guijuan; He, Meijun; Feng, Yuanyuan; Liu, Junjun; Wang, Meicheng; Zhang, Hanqi; Zhou, Junfei; Yao, Guangmin
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	7
Pages of publication	1849 - 1860
a	18.1477 ± 0.0005 Å
b	7.1529 ± 0.0002 Å
c	19.4739 ± 0.0005 Å
α	90°
β	110.515 ± 0.001°
γ	90°
Cell volume	2367.56 ± 0.11 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	0.0849
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1713
Weighted residual factors for all reflections included in the refinement	0.1889
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1552684.cif
222209	2019-11-04	cif/ Adding structures of 1552684 via cif-deposit CGI script.	1552684.cif