Crystallography Open Database

Information card for entry 4125463

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Structure parameters

Formula	C17 H23 N O2
Calculated formula	C17 H23 N O2
SMILES	O=C1N(OC(C)(C)C)C[C@]2([C@@](C1)(C2)c1ccccc1)C.O=C1N(OC(C)(C)C)C[C@@]2([C@](C1)(C2)c1ccccc1)C
Title of publication	Palladium-Catalyzed Hydrohalogenation of 1,6-Enynes: Hydrogen Halide Salts and Alkyl Halides as Convenient HX Surrogates.
Authors of publication	Petrone, David A.; Franzoni, Ivan; Ye, Juntao; Rodríguez, José F; Poblador-Bahamonde, Amalia I; Lautens, Mark
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	9
Pages of publication	3546 - 3557
a	10.1842 ± 0.001 Å
b	22.035 ± 0.002 Å
c	6.8426 ± 0.0006 Å
α	90°
β	99.143 ± 0.003°
γ	90°
Cell volume	1516 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4125463.cif
194837	2017-04-04	cif/ Updating files of 4125463, 4125464, 4125465 Original log message: Adding full bibliography for 4125463--4125465.cif.	4125463.cif
192531	2017-03-01	cif/ Adding structures of 4125463 via cif-deposit CGI script.	4125463.cif