Crystallography Open Database

Information card for entry 1556572

Preview

Coordinates	1556572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H34 O5
Calculated formula	C20 H34 O5
SMILES	[C@H]12C[C@@H](C([C@@]1(CC[C@]13[C@H](C2=C)CC[C@H](C1)[C@](C3)(CO)O)O)(C)C)O.O
Title of publication	Antinociceptive Grayanane Diterpenoids from the Leaves of <i>Pieris japonica</i>.
Authors of publication	Zheng, Guijuan; Zhou, Junfei; Huang, Lang; Zhang, Hao; Sun, Na; Zhang, Hanqi; Jin, Pengfei; Yue, Mingbo; Meng, Lingkui; Yao, Guangmin
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	12
Pages of publication	3330 - 3339
a	6.4945 ± 0.0003 Å
b	11.4293 ± 0.0005 Å
c	24.7998 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1840.83 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0355
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
246571 (current)	2020-01-04	cif/ Updating files of 1556567, 1556568, 1556569, 1556570, 1556571, 1556572 Original log message: Adding full bibliography for 1556567--1556572.cif.	1556572.cif
245132	2019-12-14	cif/ Adding structures of 1556572 via cif-deposit CGI script.	1556572.cif