Crystallography Open Database

Information card for entry 4035143

Preview

Coordinates	4035143.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Marshal Law/Mitchell ether from acetone
Formula	C9 H10 O3
Calculated formula	C9 H10 O3
SMILES	O1C[C@H]2[C@]3(O[C@@H](C2)C=CC3=O)C1.O1C[C@@H]2[C@@]3(O[C@H](C2)C=CC3=O)C1
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	16.9246 ± 0.0007 Å
b	7.3318 ± 0.0003 Å
c	12.7929 ± 0.0006 Å
α	90°
β	108.147 ± 0.002°
γ	90°
Cell volume	1508.48 ± 0.11 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4035143.cif