Crystallography Open Database

Information card for entry 4037082

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Coordinates	4037082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 N6 O4
Calculated formula	C22 H30 N6 O4
SMILES	O1C(=O)CCCCCn2nnnc2C(NC(=O)CCCNC(=O)C1)CCc1ccccc1
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	12.6015 ± 0.0002 Å
b	9.4461 ± 0.0002 Å
c	37.952 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4517.62 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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