Crystallography Open Database

Information card for entry 7123582

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Structure parameters

Chemical name	(2R,4aR,9bR)-4a-methyl-2-((E)-styryl)-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b]benzofuran
Formula	C20 H20 O2
Calculated formula	C20 H20 O2
Title of publication	Synthesis of bicyclic ethers by a palladium-catalyzed oxidative cyclization-redox relay-π-allyl-Pd cyclization cascade reaction.
Authors of publication	Lux, Michaelyn C.; Boby, Melissa L.; Brooks, Joshua L.; Tan, Derek S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2019
a	16.7276 ± 0.0007 Å
b	5.4692 ± 0.0002 Å
c	17.8067 ± 0.0008 Å
α	90°
β	103.573 ± 0.002°
γ	90°
Cell volume	1583.58 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7123582.cif
215641	2019-06-01	cif/ Adding structures of 7123582 via cif-deposit CGI script.	7123582.cif