Crystallography Open Database

Information card for entry 7128122

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Structure parameters

Formula	C24 H19 N O2
Calculated formula	C24 H19 N O2
SMILES	O1[C@@H](c2c(noc2c2ccccc2)c2ccccc2)[C@@H](c2c1cccc2)C.O1[C@H](c2c(noc2c2ccccc2)c2ccccc2)[C@H](c2c1cccc2)C
Title of publication	Synthesis of 2-isoxazolyl-2,3-dihydrobenzofurans <i>via</i> palladium-catalyzed cascade cyclization of alkenyl ethers.
Authors of publication	Zhou, Fei; Li, Can; Li, Meng; Jin, Yangbin; Jiang, Huanfeng; Zhang, Yingjun; Wu, Wanqing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	39
Pages of publication	4799 - 4802
a	5.8481 ± 0.0005 Å
b	20.1032 ± 0.0017 Å
c	15.8952 ± 0.0016 Å
α	90°
β	99.844 ± 0.003°
γ	90°
Cell volume	1841.2 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
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	0.16
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7128122.cif
265878	2021-06-05	cif/ Updating files of 7128121, 7128122 Original log message: Adding full bibliography for 7128121--7128122.cif.	7128122.cif
263503	2021-04-01	cif/ Adding structures of 7128121, 7128122 via cif-deposit CGI script.	7128122.cif