Crystallography Open Database

Information card for entry 4125405

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Structure parameters

Formula	C20 H34 O5
Calculated formula	C20 H34 O5
SMILES	O=C(O)[C@]1([C@@H]2[C@@]([C@H]3[C@@]4(C[C@](O)(C)[C@@H](C4)CC3)[C@H](O)C2)(C)CCC1)C.O
Title of publication	Biosynthetic Origin of the Ether Ring in Platensimycin.
Authors of publication	Rudolf, Jeffrey D.; Dong, Liao-Bin; Manoogian, Karina; Shen, Ben
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	51
Pages of publication	16711 - 16721
a	11.4951 ± 0.0008 Å
b	6.5903 ± 0.0005 Å
c	12.7868 ± 0.0009 Å
α	90°
β	105.513 ± 0.003°
γ	90°
Cell volume	933.39 ± 0.12 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.0548
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4125405.cif
189862	2017-01-05	cif/ Adding structures of 4125405 via cif-deposit CGI script.	4125405.cif