Crystallography Open Database

Information card for entry 4034579

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Structure parameters

Formula	C22 H18 O2
Calculated formula	C22 H18 O2
SMILES	[C@H]12[C@H](COc3ccccc13)[C@H](c1ccccc1)Oc1c2cccc1.[C@@H]12[C@@H](COc3ccccc13)[C@@H](c1ccccc1)Oc1c2cccc1
Title of publication	Brønsted Acid-Catalyzed, Diastereo- and Enantioselective, Intramolecular Oxa-Diels-Alder Reaction of ortho-Quinone Methides and Unactivated Dienophiles.
Authors of publication	Ukis, Rostyslav; Schneider, Christoph
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	7175 - 7188
a	11.9718 ± 0.0007 Å
b	10.0001 ± 0.0005 Å
c	13.155 ± 0.0007 Å
α	90°
β	94.144 ± 0.005°
γ	90°
Cell volume	1570.79 ± 0.15 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0363
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4034579.cif
223067	2019-11-04	cif/ Adding structures of 4034579 via cif-deposit CGI script.	4034579.cif