Crystallography Open Database

Information card for entry 4034580

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Structure parameters

Formula	C24 H22 O2
Calculated formula	C24 H22 O2
SMILES	c1cccc2c1[C@@H]1[C@@H](COc3cc(cc(c13)C)C)[C@H](c1ccccc1)O2.c1cccc2c1[C@H]1[C@H](COc3cc(cc(c13)C)C)[C@@H](c1ccccc1)O2
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	11.4273 ± 0.0002 Å
b	12.1982 ± 0.0002 Å
c	12.8395 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1789.73 ± 0.05 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4034580.cif
223068	2019-11-04	cif/ Adding structures of 4034580 via cif-deposit CGI script.	4034580.cif