Crystallography Open Database

Information card for entry 1558817

Preview

Coordinates	1558817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.5 H57 O5.5
Calculated formula	C37 H54 O5
SMILES	c12cc(cc(c1C(=O)CC[C@@H]2[C@@H](/C=C(/CC[C@@]1([C@H](C[C@H]2[C@H]3[C@H]1CCC[C@]3([C@H](C[C@@H]2C(=C)C)O)C)C)C)C)O)OC)OC
Title of publication	Guanahanolide A, a Meroterpenoid with a Sesterterpene Skeleton from Coral-Derived Streptomyces sp.
Authors of publication	Marchbank, Douglas H.; Ptycia-Lamky, Vernon C.; Decken, Andreas; Haltli, Bradley A.; Kerr, Russell G.
Journal of publication	Organic Letters
Year of publication	2020
a	10.479 ± 0.002 Å
b	10.076 ± 0.002 Å
c	34.499 ± 0.007 Å
α	90°
β	93.585 ± 0.006°
γ	90°
Cell volume	3635.5 ± 1.2 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
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
255191 (current)	2020-08-08	cif/ Adding structures of 1558817 via cif-deposit CGI script.	1558817.cif