Crystallography Open Database

Information card for entry 4023796

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Structure parameters

Formula	C34 H38 N10 O4
Calculated formula	C34 H38 N10 O4
SMILES	N1N(CC(=O)NN(CC(=O)NN(CC(=O)NN(CC1=O)Cc1ccccc1)Cc1cccnc1)Cc1ccccc1)Cc1cnccc1
Title of publication	Aza-β^3^-cyclotetrapeptides
Authors of publication	Arnaud Salaün; Clémence Mocquet; Romain Perochon; Aurélien Lecorgne; Barbara Le Grel; Michel Potel; Philippe Le Grel
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	8579 - 8582
a	19.2135 ± 0.0002 Å
b	13.729 ± 0.0001 Å
c	24.881 ± 0.0003 Å
α	90°
β	91.497 ± 0.001°
γ	90°
Cell volume	6560.92 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1192
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1748
Weighted residual factors for all reflections included in the refinement	0.213
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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