Crystallography Open Database

Information card for entry 1505296

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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

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505296.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505296.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505296.cif
45494	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505296 via cif-deposit CGI script.	1505296.cif