Crystallography Open Database

Information card for entry 1558528

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Structure parameters

Formula	C19.5 H28 O3.5
Calculated formula	C19.5 H28 O3.5
SMILES	O[C@@H]1CC[C@@]2([C@@H]([C@]31OC3)CC[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)C.OC
Title of publication	Amentotaxins C-V, Structurally Diverse Diterpenoids from the Leaves and Twigs of the Vulnerable Conifer <i>Amentotaxus argotaenia</i> and Their Cytotoxic Effects.
Authors of publication	Li, Hao; Liang, Yu-Ru; Chen, Shao-Xin; Wang, Wen-Xuan; Zou, Yike; Nuryyeva, Selbi; Houk, K. N.; Xiong, Juan; Hu, Jin-Feng
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	7
Pages of publication	2129 - 2144
a	6.7321 ± 0.0003 Å
b	13.4089 ± 0.0006 Å
c	37.6911 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3402.4 ± 0.3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0544
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
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.	1558528.cif
254774	2020-08-04	cif/ Updating files of 1558526, 1558527, 1558528 Original log message: Adding full bibliography for 1558526--1558528.cif.	1558528.cif
254087	2020-07-08	cif/ Adding structures of 1558528 via cif-deposit CGI script.	1558528.cif