Crystallography Open Database

Information card for entry 1547680

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Structure parameters

Common name	SK-V-116-major
Formula	C22 H23 N O2
Calculated formula	C22 H23 N O2
SMILES	O=C1N([C@@H](CC1(C)C)[C@H](C#Cc1ccccc1)c1ccccc1)OC.O=C1N([C@H](CC1(C)C)[C@@H](C#Cc1ccccc1)c1ccccc1)OC
Title of publication	Copper-Catalyzed Aminoalkynylation of Alkenes with Hypervalent Iodine Reagents
Authors of publication	Shen, Kun; Wang, Qiu
Journal of publication	Chem. Sci.
Year of publication	2017
a	9.3352 ± 0.0007 Å
b	10.2282 ± 0.0009 Å
c	11.6109 ± 0.0009 Å
α	70.977 ± 0.002°
β	69.277 ± 0.003°
γ	63.872 ± 0.002°
Cell volume	911.65 ± 0.13 Å³
Cell temperature	121 ± 2 K
Ambient diffraction temperature	121 ± 2 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	0.0627
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547680.cif
202039	2017-10-17	cif/ Adding structures of 1547679, 1547680, 1547681 via cif-deposit CGI script.	1547680.cif