Crystallography Open Database

Information card for entry 4036545

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Coordinates	4036545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H40 N4 O6 S2
Calculated formula	C24 H40 N4 O6 S2
Title of publication	Macrocycle Synthesis by Chloride-Templated Amide Bond Formation.
Authors of publication	Martí-Centelles, Vicente; Burguete, M. Isabel; Luis, Santiago V.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	5
Pages of publication	2143 - 2147
a	9.61329 ± 0.00018 Å
b	9.54113 ± 0.00015 Å
c	16.1853 ± 0.0003 Å
α	90°
β	96.3113 ± 0.0018°
γ	90°
Cell volume	1475.55 ± 0.05 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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