Crystallography Open Database

Information card for entry 1545660

Preview

Coordinates	1545660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H44 Br N O6 S Si
Calculated formula	C32 H36 Br N O6 S Si
SMILES	c12c(Br)cccc1n(S(=O)(=O)c1ccc(cc1)C)cc2C[C@@H](C#C[Si](C)(C)C)OC(=O)[C@]12CC[C@@](C)(C(=O)O2)C1(C)C
Title of publication	Enantioselective Total Synthesis of (+)-Lysergol: A Formal anti-Carbopalladation/Heck Cascade as the Key Step
Authors of publication	Milde, Bastian; Pawliczek, Martin; Jones, Peter G.; Werz, Daniel B.
Journal of publication	Organic Letters
Year of publication	2017
a	6.04388 ± 0.00008 Å
b	22.18157 ± 0.00015 Å
c	13.72525 ± 0.00015 Å
α	90°
β	92.9646 ± 0.0012°
γ	90°
Cell volume	1837.58 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194627 (current)	2017-03-31	cif/ Adding structures of 1545660 via cif-deposit CGI script.	1545660.cif