Crystallography Open Database

Information card for entry 1573311

Preview

Coordinates	1573311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H20 Cl N
Calculated formula	C29 H20 Cl N
SMILES	Clc1ccc(N2C(=Cc3c(C2C#Cc2ccccc2)cccc3)c2ccccc2)cc1
Title of publication	Sustainable protocol for Cu-catalysed A<sup>3</sup>-coupling under solvent-free conditions.
Authors of publication	Chaturvedi, Anjali; Sharma, Vishal; Rawal, Ravindra K.; Singh, Manpreet; Singh, Virender
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	4
Pages of publication	854 - 863
a	13.644 ± 0.002 Å
b	9.9782 ± 0.0013 Å
c	15.7628 ± 0.0019 Å
α	90°
β	91.274 ± 0.005°
γ	90°
Cell volume	2145.5 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1846
Goodness-of-fit parameter for all reflections included in the refinement	1.208
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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