Crystallography Open Database

Information card for entry 1545002

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Structure parameters

Formula	C30 H38 O11
Calculated formula	C30 H38 O11
SMILES	O(C(=O)C)[C@H]1[C@H](OC(=O)C)[C@]2([C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@@H]3[C@@H](OC(=O)C)[C@]2(OC3(C)C)[C@@H](C1)C)C
Title of publication	β-Dihydroagarofuran-Type Sesquiterpenes from the Seeds of Celastrus monospermus and Their Lifespan-Extending Effects on the Nematode Caenorhabditis elegans.
Authors of publication	Gao, Lei; Zhang, Rujun; Lan, Jianfeng; Ning, Ruonan; Wu, Di; Chen, Di; Zhao, Weimin
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	12
Pages of publication	3039 - 3046
a	9.4232 ± 0.0002 Å
b	8.8867 ± 0.0002 Å
c	18.0421 ± 0.0004 Å
α	90°
β	104.356 ± 0.001°
γ	90°
Cell volume	1463.69 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0322
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545002.cif
189879	2017-01-05	cif/ Adding structures of 1545002 via cif-deposit CGI script.	1545002.cif