Crystallography Open Database

Information card for entry 1558589

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Structure parameters

Formula	C26 H30 O7
Calculated formula	C26 H30 O7
SMILES	O=c1occ(cc1)[C@H]1[C@H]2O[C@H]2[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@]23O[C@]4(O[C@@H]([C@]12C=O)C[C@H](O4)C3)C
Title of publication	Cytotoxic Bufadienolides from the Leaves of <i>Melianthus major</i>.
Authors of publication	Bedane, Kibrom Gebreheiwot; Brieger, Lukas; Strohmann, Carsten; Seo, Ean-Jeong; Efferth, Thomas; Spiteller, Michael
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	7
Pages of publication	2122 - 2128
a	10.146 ± 0.0008 Å
b	10.4082 ± 0.0009 Å
c	10.8554 ± 0.0009 Å
α	90°
β	110.004 ± 0.002°
γ	90°
Cell volume	1077.19 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.91 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	0.0293
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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.	1558589.cif
254777	2020-08-04	cif/ Updating files of 1558588, 1558589 Original log message: Adding full bibliography for 1558588--1558589.cif.	1558589.cif
254321	2020-07-16	cif/ Adding structures of 1558589 via cif-deposit CGI script.	1558589.cif