Crystallography Open Database

Information card for entry 4025656

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Coordinates	4025656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 N3 O5
Calculated formula	C16 H21 N3 O5
SMILES	O=C(OC(C)(C)C)NC1CC(NC(=O)c2ccc(N(=O)=O)cc2)C1
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	15.128 ± 0.003 Å
b	5.9797 ± 0.0011 Å
c	19.539 ± 0.004 Å
α	90°
β	107.58 ± 0.02°
γ	90°
Cell volume	1685 ± 0.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1583
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	0.64
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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