Crystallography Open Database

Information card for entry 1512116

Preview

Coordinates	1512116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 Cl N O2
Calculated formula	C19 H26 Cl N O2
SMILES	Cl[C@@H]1[C@H](N2CCOCC2)[C@@]2([C@H](C1)CCc1cc(OC)ccc21)C.Cl[C@H]1[C@@H](N2CCOCC2)[C@]2([C@@H](C1)CCc1cc(OC)ccc21)C
Title of publication	Nazarov reactions of vinyl cyclopropylamines: an approach to the imino-nazarov problem.
Authors of publication	Bonderoff, Sara A.; Grant, Tina N.; West, F. G.; Tremblay, Martin
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2888 - 2891
a	5.963 ± 0.0005 Å
b	13.8664 ± 0.0012 Å
c	20.4254 ± 0.0017 Å
α	90°
β	93.758 ± 0.001°
γ	90°
Cell volume	1685.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0484
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1512116.cif
87246	2013-07-14	cif/ Adding structures of 1512116 via cif-deposit CGI script.	1512116.cif