Hydrogen Bonds between Acidic Protons from Alkynes (C–H···O) and Amides (N–H···O) and Carbonyl Oxygen Atoms as Acceptor Partners

Table 1

Crystal data, intensity collection conditions, and refinement parameters for 1.

CCDC No	906056
Empirical formula	C13H20N2O3
Formula weight	252.31
Temperature	100 K
Wavelength	1.54178 Å Cu 𝐾⧵𝛼
Crystal system, space group	Orthorhombic, P 21 21 21
Unit cell dimensions	𝑎=9.2890(2) Å  𝑏=9.7292(2) Å; 𝑐=15.7918(4) Å  𝛼=𝛽=𝛾=90^∘
Volume	1427.18(6) Å^3
Z, calculated density	4, 1.174 Mg/m^3
Absorption coefficient 𝜇	0.684 mm^−1
Absorption correction	Multiscan
Max. and min. transmission	0.85 and 0.77
Crystal size	0.24×0.25×0.43 mm
𝐹(000)	544
𝜃 range for data collection	5.53 to 70.03°
Index ranges	−11≤ℎ≤11, −11≤𝑘≤11, −19≤𝑙≤19
Reflections collected/unique	25149/2670 (𝑅int=0.0190)
Refinement method	Full-matrix least squares on 𝐹^2
Completeness to theta = 25.00°	98.4%
Goodness of fit on 𝐹^2	1.035
Data/restraints/parameters	2670/0/166
Final R indices (𝐼>2𝜎(𝐼))	𝑅1 =0.0246, 𝑤𝑅2=0.0637
R indices (all data)	𝑅1=0.0247, 𝑤𝑅2=0.0639
Largest diff. peak and hole	0.196 and −0.151 e·Å^−3