Crystallography Open Database

Information card for entry 4025653

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Structure parameters

Formula	C9 H18 N2 O2
Calculated formula	C9 H18 N2 O2
SMILES	O=C(OC(C)(C)C)NC1CC(N)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	9.9889 ± 0.0007 Å
b	11.4918 ± 0.0008 Å
c	9.6399 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1106.57 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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