Crystallography Open Database

Information card for entry 1556568

Preview

Coordinates	1556568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H34 O6
Calculated formula	C20 H34 O6
SMILES	O[C@]12[C@H](O)C[C@]34[C@H]([C@@](O)(C)[C@H]1C[C@H](O)C2(C)C)CC[C@@](O)([C@@](O)(C)C4)C3
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	12.7615 ± 0.0001 Å
b	23.2559 ± 0.0002 Å
c	12.8688 ± 0.0001 Å
α	90°
β	90.966 ± 0.001°
γ	90°
Cell volume	3818.66 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0336
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1556568.cif
246571	2020-01-04	cif/ Updating files of 1556567, 1556568, 1556569, 1556570, 1556571, 1556572 Original log message: Adding full bibliography for 1556567--1556572.cif.	1556568.cif
245128	2019-12-14	cif/ Adding structures of 1556568 via cif-deposit CGI script.	1556568.cif