Crystallography Open Database

Information card for entry 2312550

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Coordinates	2312550.cif
Original IUCr paper	HTML

Structure parameters

Common name	Isororidin A
Formula	C29 H40 O9
Calculated formula	C29 H40 O9
SMILES	O1[C@@H]2C[C@H]3OC(=O)/C=C\C=C\[C@@H](OCC[C@H]([C@H](O)C(=O)OC[C@]4([C@@]3([C@]32OC3)C)CCC(=C[C@@H]14)C)C)[C@@H](O)C
Title of publication	Crystal structure of the cytotoxic macrocyclic trichothecene Isororidin A.
Authors of publication	Asmaey, Mostafa A.; Kalofolias, Dimitris A.; Charavgi, Maria Despoina; Abdel-Rahim, Ismail R; Chrysina, Evangelia D.; Abatis, Dennis
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	8
a	9.2707 ± 0.0004 Å
b	15.2236 ± 0.0006 Å
c	20.0806 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2834 ± 0.2 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	0.0422
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
293368 (current)	2024-07-11	cif/ Adding structures of 2312550, 2312551 via cif-deposit CGI script.	2312550.cif