Crystallography Open Database

Information card for entry 1554999

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Structure parameters

Formula	C40 H32 O6
Calculated formula	C40 H32 O6
SMILES	O1[C@@]2(c3ccccc3)[C@H]([C@@H]3C(Oc4ccc5c(=O)cc(oc5c4[C@H]23)c2ccccc2)(C)C)C(=O)c2ccc3OC(C=Cc3c12)(C)C.O1[C@]2(c3ccccc3)[C@@H]([C@H]3C(Oc4ccc5c(=O)cc(oc5c4[C@@H]23)c2ccccc2)(C)C)C(=O)c2ccc3OC(C=Cc3c12)(C)C
Title of publication	Isolation, structure elucidation, and synthesis of (±)-millpuline A with a suppressive effect in miR-144 expression
Authors of publication	Wang, Wenli; Tang, Yingzhan; Liu, Yongxiang; Yuan, Lei; Wang, Jian; Lin, Bin; Zhou, Di; Sun, Lu; Huang, Renbin; Chen, Gang; Li, Ning
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	16
Pages of publication	2850
a	10.438 ± 0.005 Å
b	10.7 ± 0.005 Å
c	15.172 ± 0.007 Å
α	80.197 ± 0.009°
β	70.129 ± 0.009°
γ	79.638 ± 0.009°
Cell volume	1556.7 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1554999.cif
238263	2019-11-24	cif/ Adding structures of 1554999 via cif-deposit CGI script.	1554999.cif