Crystallography Open Database

Information card for entry 4033426

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Coordinates	4033426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 N3 O4 S
Calculated formula	C18 H27 N3 O4 S
Title of publication	Two-Step Macrocycle Synthesis by Classical Ugi Reaction.
Authors of publication	Abdelraheem, Eman M. M.; Khaksar, Samad; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Shaabani, Shabnam; Dömling, Alexander
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	3
Pages of publication	1441 - 1447
a	4.8449 ± 0.0003 Å
b	23.9147 ± 0.0013 Å
c	8.5862 ± 0.0006 Å
α	90°
β	105.37 ± 0.007°
γ	90°
Cell volume	959.25 ± 0.11 Å³
Cell temperature	129.95 ± 0.1 K
Ambient diffraction temperature	129.95 ± 0.1 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	0.0717
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.148
Weighted residual factors for all reflections included in the refinement	0.1629
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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