Crystallography Open Database

Information card for entry 1556567

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Structure parameters

Formula	C20 H32 O3
Calculated formula	C20 H32 O3
SMILES	C=C1[C@@H]2CC[C@@H]3C[C@@]2(CC[C@@]2([C@@H]1C[C@@H](C2(C)C)O)O)C[C@@]3(C)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	6.3628 ± 0.0003 Å
b	11.7561 ± 0.0004 Å
c	35.3232 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2642.24 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0551
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1445
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556567.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.	1556567.cif
245127	2019-12-14	cif/ Adding structures of 1556567 via cif-deposit CGI script.	1556567.cif