Crystallography Open Database

Information card for entry 7126877

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Structure parameters

Formula	C23 H20 O3
Calculated formula	C23 H20 O3
SMILES	o1c2c([C@@H]3O[C@](C2=O)([C@H](c2ccc(cc2)C)C3)C)cc1c1ccccc1.o1c2c([C@H]3O[C@@](C2=O)([C@@H](c2ccc(cc2)C)C3)C)cc1c1ccccc1
Title of publication	Catalytic regio- and stereoselective intermolecular [5+2] cycloaddition via conjugative activation of oxidopyrylium.
Authors of publication	Zhang, Ling; Shi, Qiu; Cao, Tongxiang; Zhu, Shifa
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	66
Pages of publication	9533 - 9536
a	6.8575 ± 0.0003 Å
b	17.6675 ± 0.0007 Å
c	29.0079 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3514.4 ± 0.2 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 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.	7126877.cif
255992	2020-09-06	cif/ Updating files of 7126875, 7126876, 7126877 Original log message: Adding full bibliography for 7126875--7126877.cif.	7126877.cif
254221	2020-07-12	cif/ Adding structures of 7126875, 7126876, 7126877 via cif-deposit CGI script.	7126877.cif