Crystallography Open Database

Information card for entry 4037083

Preview

Coordinates	4037083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 N5 O2
Calculated formula	C31 H29 N5 O2
SMILES	O(C(=O)CC(n1nnnc1CNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)C
Title of publication	Artificial Macrocycles by Ugi Reaction and Passerini Ring Closure.
Authors of publication	Abdelraheem, Eman M. M.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	19
Pages of publication	8789 - 8795
a	13.0983 ± 0.0005 Å
b	13.093 ± 0.0005 Å
c	15.9951 ± 0.0005 Å
α	90°
β	97.187 ± 0.003°
γ	90°
Cell volume	2721.54 ± 0.17 Å³
Cell temperature	129 ± 1 K
Ambient diffraction temperature	129 ± 1 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	0.0536
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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