Crystallography Open Database

Information card for entry 1513161

Preview

Coordinates	1513161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H25 N3 O2
Calculated formula	C17 H25 N3 O2
SMILES	CCCCC/N=C(\C(c1ccccc1)=N/O)N1CCOCC1
Title of publication	Isocyanide-Mediated Multicomponent Synthesis of C-Oximinoamidines
Authors of publication	Mercalli, Valentina; Meneghetti, Fiorella; Tron, Gian Cesare
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5902
a	11.62 ± 0.008 Å
b	8.989 ± 0.008 Å
c	15.81 ± 0.008 Å
α	90°
β	96.74 ± 0.01°
γ	90°
Cell volume	1640 ± 2 Å³
Cell temperature	292 ± 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.1916
Weighted residual factors for all reflections included in the refinement	0.2178
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
201210 (current)	2017-09-25	cif/ Moving the _symmetry_cell_setting data item out of the loop in entries 1513161, 2100005, 2100006, 2202914, 4100109, 4100110, 4100111, 4100242, 4100265, 4100289, 4100287, 4100288, 4100590, 4334471, 7105136.	1513161.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.	1513161.cif
91739	2013-12-13	cif/ Adding structures of 1513161 via cif-deposit CGI script.	1513161.cif