Crystallography Open Database

Information card for entry 4082182

Preview

Coordinates	4082182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 N Na O3
Calculated formula	C27 H38 N Na O3
SMILES	[Na](N(=C(c1ccccc1)C)=Cc1ccccc1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Alkali-Metal-Induced C‒C Bond Cleavage and CH4Elimination in the Amido →Aza-Allyl Transformation of the (S)-N-α-(Methylbenzyl)benzylamido Anion
Authors of publication	Andrews, Philip C.; Blair, Victoria L.; Border, Emily C.; Peatt, Anna C.; MacLellan, Jonathan G.; Thompson, Christopher D.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7509
a	9.3243 ± 0.0019 Å
b	11.022 ± 0.002 Å
c	13.79 ± 0.003 Å
α	89.26 ± 0.03°
β	71.2 ± 0.03°
γ	72.66 ± 0.03°
Cell volume	1275.2 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1622
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1691
Weighted residual factors for all reflections included in the refinement	0.2084
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
178710 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/21.	4082182.cif
92220	2014-01-12	cif/ Adding structures of 4082181, 4082182, 4082183, 4082184, 4082185 via cif-deposit CGI script.	4082182.cif