Crystallography Open Database

Information card for entry 1552570

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Structure parameters

Formula	C30 H46 O5
Calculated formula	C30 H46 O5
SMILES	O=C1CC[C@@]23[C@H](C1(C)C)CC[C@@H]1[C@]2(CC[C@]2([C@]1([C@H](O)[C@H](O)[C@@H]2[C@H](C)CC/C=C(/C(=O)O)C)C)C)C3
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	6.86011 ± 0.00011 Å
b	12.7036 ± 0.0002 Å
c	31.2318 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2721.79 ± 0.08 Å³
Cell temperature	295.53 ± 0.1 K
Ambient diffraction temperature	295.53 ± 0.1 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	0.0344
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	1552570.cif
222091	2019-11-04	cif/ Adding structures of 1552570 via cif-deposit CGI script.	1552570.cif