Crystallography Open Database

Information card for entry 1553968

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Structure parameters

Formula	C26 H27 N O3
Calculated formula	C26 H27 N O3
SMILES	O([C@H]1[C@@H](c2c(cc(OC)cc2)[C@H](Nc2ccccc2)C1)C(=O)c1ccccc1)CC.O([C@@H]1[C@H](c2c(cc(OC)cc2)[C@@H](Nc2ccccc2)C1)C(=O)c1ccccc1)CC
Title of publication	A silver-catalyzed three-component reaction via stabilized cation: synthesis of polysubstituted tetrahydronaphthols and tetrahydronaphthylamines
Authors of publication	Luo, Hejiang; Liang, Renxiao; Chen, Lianfen; Jiang, Huanfeng; Zhu, Shifa
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	7
Pages of publication	1160
a	9.2089 ± 0.0003 Å
b	10.5763 ± 0.0004 Å
c	10.9769 ± 0.0004 Å
α	100.503 ± 0.003°
β	95.221 ± 0.003°
γ	91.16 ± 0.003°
Cell volume	1046.09 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553968.cif
236218	2019-11-24	cif/ Adding structures of 1553968, 1553969 via cif-deposit CGI script.	1553968.cif