Crystallography Open Database

Information card for entry 1505296

Preview

Coordinates	1505296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 N2 O2
Calculated formula	C16 H20 N2 O2
SMILES	O(C1(OC)C(C21C1CC3CC2CC(C1)C3)(C#N)C#N)C
Title of publication	Zwitterion from a cyclopropane with geminal donor and acceptor groups.
Authors of publication	Sliwinska, Anna; Czardybon, Wojciech; Warkentin, John
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	4
Pages of publication	695 - 698
a	24.9214 ± 0.0014 Å
b	9.2923 ± 0.0005 Å
c	14.641 ± 0.0008 Å
α	90°
β	121.845 ± 0.002°
γ	90°
Cell volume	2880.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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