Crystallography Open Database

Information card for entry 1557352

Preview

Structure parameters

Formula	C30 H44 O8
Calculated formula	C30 H44 O8
SMILES	O[C@@H]1C2=C([C@]3(CC[C@H](O)C([C@@H]3C1)(C)C)C)C(=O)C[C@]1([C@@]2(C)C(=O)C[C@@H]1[C@@H](CC(=O)[C@H](O)[C@H](C(=O)O)C)C)C
Title of publication	NMR-based Structural Classification, Identification, and Quantification of Triterpenoids from Edible Mushroom Ganoderma resinaceum.
Authors of publication	Huang, Yanjie; Li, Xian; Peng, Xing-Rong; Adegoke, Adelakum Tiwalade; Chen, Jian-Chao; Su, Hai-Guo; Hu, Gui-Lin; Wei, Gang; Qiu, Ming-Hua
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2020
a	37.059 ± 0.002 Å
b	6.5105 ± 0.0004 Å
c	12.0031 ± 0.0007 Å
α	90°
β	104.561 ± 0.003°
γ	90°
Cell volume	2803 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1112
Residual factor for significantly intense reflections	0.1024
Weighted residual factors for significantly intense reflections	0.2843
Weighted residual factors for all reflections included in the refinement	0.3028
Goodness-of-fit parameter for all reflections included in the refinement	1.268
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.	1557352.cif
248346	2020-02-21	cif/ Adding structures of 1557352 via cif-deposit CGI script.	1557352.cif