Crystallography Open Database

Information card for entry 1552571

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Structure parameters

Formula	C36 H55 N O4
Calculated formula	C36 H55 N O4
SMILES	O([C@@H]1CC[C@@]23[C@H](C1(C)C)CC[C@@H]1[C@]2(CC[C@]2([C@]1(CC[C@@H]2[C@H](C)C[C@H](O)/C=C(/C(=O)O)C)C)C)C3)C.n1ccccc1
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	7.3195 ± 0.0002 Å
b	16.8609 ± 0.0004 Å
c	21.8814 ± 0.0005 Å
α	69.35 ± 0.002°
β	87.717 ± 0.002°
γ	83.935 ± 0.002°
Cell volume	2512.8 ± 0.11 Å³
Cell temperature	292.4 ± 0.2 K
Ambient diffraction temperature	292.4 ± 0.2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1552571.cif
222092	2019-11-04	cif/ Adding structures of 1552571 via cif-deposit CGI script.	1552571.cif