Crystallography Open Database

Information card for entry 4033609

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Structure parameters

Common name	Oxidopyrylium dimer 14
Chemical name	racemic (1R,2R,6R,7R)-6,9-dimethoxy-2,7-dimethyl-3,11- dioxatricyclo[5.3.1.12,6]dodeca-4,9-diene-8,12-dione
Formula	C14 H16 O6
Calculated formula	C14 H16 O6
Title of publication	Maltol- and Allomaltol-Derived Oxidopyrylium Ylides: Methyl Substitution Pattern Kinetically Influences [5 + 3] Dimerization versus [5 + 2] Cycloaddition Reactions.
Authors of publication	Bejcek, Lauren P.; Garimallaprabhakaran, Aswin K.; Suyabatmaz, Duygu M.; Greer, Alexander; Hersh, William H.; Greer, Edyta M.; Murelli, Ryan P.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	8.6979 ± 0.0019 Å
b	13.609 ± 0.003 Å
c	22.635 ± 0.005 Å
α	90°
β	99.274 ± 0.002°
γ	90°
Cell volume	2644.3 ± 1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1687
Residual factor for significantly intense reflections	0.1319
Weighted residual factors for significantly intense reflections	0.2484
Weighted residual factors for all reflections included in the refinement	0.2631
Goodness-of-fit parameter for all reflections included in the refinement	1.289
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033609.cif
219601	2019-10-28	cif/ Adding structures of 4033609 via cif-deposit CGI script.	4033609.cif