Crystallography Open Database

Information card for entry 1552569

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Structure parameters

Formula	C31 H50 O5
Calculated formula	C31 H50 O5
SMILES	O[C@H]1[C@]2([C@@H]3CC[C@@H]4[C@@]5([C@@]3(CC[C@]2(C)[C@H](C1)[C@@H](C[C@H]1OC(=O)C(=C1)C)C)C5)CC[C@@H](O)C4(C)C)C.OC
Title of publication	Highly Oxygenated Triterpenoids and Rare Tetraterpenoids from <i>Abies chensiensis</i> and Their Antibacterial Activity.
Authors of publication	Wei, Wen-Jun; Song, Qiu-Yan; Ying, Jin-Chuan; Li, Hang-Ying; Ma, Kai-Liang; Li, Yida; Li, Ya; Gao, Kun
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	10
Pages of publication	2859 - 2869
a	6.6034 ± 0.0007 Å
b	19.42 ± 0.002 Å
c	11.2933 ± 0.001 Å
α	90°
β	95.853 ± 0.009°
γ	90°
Cell volume	1440.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0932
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.2403
Weighted residual factors for all reflections included in the refinement	0.2512
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
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.	1552569.cif
222090	2019-11-04	cif/ Adding structures of 1552569 via cif-deposit CGI script.	1552569.cif