Crystallography Open Database

Information card for entry 7155597

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Coordinates	7155597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21.5 H20 N6 O3.5
Calculated formula	C21.5 H20 N6 O3.5
SMILES	c12cccc(C(=O)NCc3cccc(C(=O)NCc4cccc(C(=O)NC1)n4)n3)n2.CO
Title of publication	Triamide macrocyclic chloride receptors via a one-pot tandem reduction-condensation-cyclization reaction
Authors of publication	Behera, Harekrushna; V, Ramkumar; Madhavan, Nandita
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	12.1722 ± 0.0002 Å
b	12.4739 ± 0.0003 Å
c	14.8531 ± 0.0003 Å
α	66.9784 ± 0.001°
β	77.9463 ± 0.001°
γ	76.9647 ± 0.001°
Cell volume	2003.74 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0712
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.161
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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