Crystallography Open Database

Information card for entry 4518522

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Structure parameters

Formula	C20 H19 N O3
Calculated formula	C20 H19 N O3
SMILES	O1N2c3c([C@@H]1[C@](c1ccccc1)(C(=O)OC)CC(=C)C2)cccc3.O1N2c3c([C@H]1[C@@](c1ccccc1)(C(=O)OC)CC(=C)C2)cccc3
Title of publication	Highly Diastereo- and Enantioselective Synthesis of Tetrahydrobenzo[b]azocines via Palladium-Catalyzed [4 + 4] Cycloaddition
Authors of publication	Gao, Can; Wang, Xunhua; Liu, Jitian; Li, Xiaoxun
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	2684 - 2690
a	18.5023 ± 0.0007 Å
b	7.8493 ± 0.0003 Å
c	22.7256 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3300.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0695
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.165
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4518522.cif
262407	2021-03-03	cif/ Adding structures of 4518522 via cif-deposit CGI script.	4518522.cif