Crystallography Open Database

Information card for entry 4025655

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Structure parameters

Formula	C21 H20 N4 O6
Calculated formula	C21 H20 N4 O6
SMILES	O=C(NC1CC2(CC(NC(=O)c3ccc(N(=O)=O)cc3)C2)C1)c1ccc(N(=O)=O)cc1
Title of publication	Cyclobutane-Derived Diamines: Synthesis and Molecular Structure
Authors of publication	Dmytro S. Radchenko; Sergiy O. Pavlenko; Oleksandr O. Grygorenko; Dmitriy M. Volochnyuk; Svitlana V. Shishkina; Oleg V. Shishkin; Igor V. Komarov
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	5941 - 5952
a	9.9288 ± 0.001 Å
b	12.6735 ± 0.0013 Å
c	15.7735 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1984.8 ± 0.3 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	0.1611
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0567
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	0.625
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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