Crystallography Open Database

Information card for entry 4035145

Preview

Coordinates	4035145.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zwick/TAM II-4 f8-13
Formula	C18 H30 O5 Si
Calculated formula	C18 H30 O5 Si
SMILES	[Si](OC[C@@]12O[C@]34C(=O)C[C@@H]1O[C@@H](O)[C@@H]2[C@H]4CCC3)(C)(C)C(C)(C)C.[Si](OC[C@]12O[C@@]34C(=O)C[C@H]1O[C@H](O)[C@H]2[C@@H]4CCC3)(C)(C)C(C)(C)C
Title of publication	Oxidopyrylium-Alkene [5 + 2] Cycloaddition Conjugate Addition Cascade (C<sup>3</sup>) Sequences: Scope, Limitation, and Computational Investigations.
Authors of publication	Kaufman, Riley H.; Law, Chunyin M.; Simanis, Justin A.; Woodall, Erica L.; Zwick, 3rd, Christian R; Wedler, Henry B.; Wendelboe, Paul; Hamaker, Christopher G.; Goodell, John R.; Tantillo, Dean J.; Mitchell, T. Andrew
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	9818 - 9838
a	7.0888 ± 0.0003 Å
b	8.1527 ± 0.0003 Å
c	18.2143 ± 0.0008 Å
α	85.311 ± 0.003°
β	81.831 ± 0.003°
γ	67.988 ± 0.003°
Cell volume	965.56 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
226628 (current)	2019-11-11	cif/ Adding structures of 4035143, 4035144, 4035145, 4035146, 4035147, 4035148 via cif-deposit CGI script.	4035145.cif