Crystallography Open Database

Information card for entry 1557353

Preview

Structure parameters

Formula	C30 H44 O7
Calculated formula	C30 H44 O7
SMILES	OC(=O)[C@@H](CC(=O)C[C@H](C1=C[C@H](O)[C@]2(C3[C@@H](O)C[C@H]4C([C@@H](O)CC[C@]4(C)C=3C(=O)C[C@]12C)(C)C)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	8.7074 ± 0.0002 Å
b	11.7878 ± 0.0003 Å
c	26.4646 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2716.36 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0479
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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.	1557353.cif
248347	2020-02-21	cif/ Adding structures of 1557353 via cif-deposit CGI script.	1557353.cif