Crystallography Open Database

Information card for entry 7155598

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Coordinates	7155598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 N6 O7
Calculated formula	C42 H38 N6 O7
SMILES	c1(ccccc1)COc1cc2C(=O)NCc3cc(cc(C(=O)NCc4cc(cc(C(=O)NCc(c1)n2)n4)OCc1ccccc1)n3)OCc1ccccc1.O
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	7.2737 ± 0.0003 Å
b	19.6223 ± 0.0008 Å
c	26.0959 ± 0.001 Å
α	90°
β	94.556 ± 0.002°
γ	90°
Cell volume	3712.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1381
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.2533
Weighted residual factors for all reflections included in the refinement	0.297
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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