Crystallography Open Database

Information card for entry 1558555

Preview

Coordinates	1558555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H86 O16 S2 Si2
Calculated formula	C58 H86 O16 S2 Si2
SMILES	S=C1O[C@@H]2[C@H](O1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](O[C@@H]1O[C@H]([C@H](OC(=O)c3ccccc3)[C@@H](OC)C1)C)([C@H]2[C@H]1[C@@H]2OC(=S)O[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(O[C@@H]1O[C@H]([C@H](OC(=O)c2ccccc2)[C@@H](OC)C1)C)CC)CC
Title of publication	Synthesis of the bis(cyclohexenone) core of (−)-lomaiviticin A
Authors of publication	Rose, John A.; Mahapatra, Subham; Li, Xin; Wang, Chao; Chen, Lei; Swick, Steven M.; Herzon, Seth B.
Journal of publication	Chemical Science
Year of publication	2020
a	17.815 ± 0.0012 Å
b	18.8153 ± 0.0013 Å
c	19.2663 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	6458 ± 0.8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
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	0.0823
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.2108
Weighted residual factors for all reflections included in the refinement	0.2205
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
254163 (current)	2020-07-10	cif/ Adding structures of 1558555 via cif-deposit CGI script.	1558555.cif