Crystallography Open Database

Information card for entry 4035146

Preview

Coordinates	4035146.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Law/Mitchell CML-II-66
Formula	C10 H12 O5
Calculated formula	C10 H12 O5
SMILES	O[C@H]1O[C@H]2[C@@H]3O[C@@]4([C@H]([C@H]13)COC4)C(=O)C2.O=C1C[C@@H]2O[C@@H](O)[C@@H]3[C@@H]4[C@@]1(COC4)O[C@H]23
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	8.392 ± 0.002 Å
b	19.953 ± 0.006 Å
c	10.911 ± 0.003 Å
α	90°
β	94.638 ± 0.005°
γ	90°
Cell volume	1821 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	4035146.cif