Crystallography Open Database

Information card for entry 1562546

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Structure parameters

Formula	C26 H32 O7
Calculated formula	C26 H32 O7
SMILES	O1[C@@]2(O[C@@H]3C[C@]41[C@@]([C@@H]1[C@@H](CC4)C4=CC(=O)[C@H](c5ccc(=O)oc5)[C@@]4(C)CC1)([C@H](O2)C3)C)C.O
Title of publication	Cytotoxic Compounds from the Stem Bark of Two subsp. of <i>Bersama abyssinica</i>.
Authors of publication	Nyamboki, Divinah K.; Bedane, Kibrom G.; Hassan, Khadija; Brieger, Lukas; Strohmann, Carsten; Spiteller, Michael; Matasyoh, Josphat C.
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	5
Pages of publication	1453 - 1458
a	12.1262 ± 0.0008 Å
b	14.4026 ± 0.0007 Å
c	13.3342 ± 0.0008 Å
α	90°
β	105.607 ± 0.004°
γ	90°
Cell volume	2242.9 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0483
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1562546.cif
265758	2021-06-04	cif/ Updating files of 1562544, 1562545, 1562546 Original log message: Adding full bibliography for 1562544--1562546.cif.	1562546.cif
265162	2021-05-13	cif/ Adding structures of 1562546 via cif-deposit CGI script.	1562546.cif