Crystallography Open Database

Information card for entry 1503413

Preview

Coordinates	1503413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O3
Calculated formula	C22 H23 N O3
SMILES	O([C@H]1C=CCC[C@]1(N(=O)=O)C/C=C/c1ccccc1)Cc1ccccc1.O([C@@H]1C=CCC[C@@]1(N(=O)=O)C/C=C/c1ccccc1)Cc1ccccc1
Title of publication	Rapid decarboxylative allylation of nitroalkanes.
Authors of publication	Grenning, Alexander J.; Tunge, Jon A.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	740 - 742
a	5.857 ± 0.003 Å
b	19.125 ± 0.01 Å
c	16.336 ± 0.009 Å
α	90°
β	90.26 ± 0.01°
γ	90°
Cell volume	1829.9 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1024
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for significantly intense reflections	0.1864
Weighted residual factors for all reflections included in the refinement	0.1968
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	1503413.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503413.cif
37285	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503413 via cif-deposit CGI script.	1503413.cif