Crystallography Open Database

Information card for entry 1512074

1512073 << 1512074 >> 1512075

Preview

Coordinates	1512074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 I N2 O2 P
Calculated formula	C22 H22 I N2 O2 P
SMILES	[P@@](=NC(=O)OC)(N[C@@H](c1ccccc1)C)(c1c(I)cccc1)c1ccccc1
Title of publication	DirectedOrtho-Lithiation of Aminophosphazenes: An Efficient Route to the Stereoselective Synthesis ofP-Chiral Compounds
Authors of publication	Casimiro, María; Roces, Laura; García-Granda, Santiago; Iglesias, María José; López Ortiz, Fernando
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	10
Pages of publication	2378
a	10.0452 ± 0.0016 Å
b	10.5711 ± 0.0017 Å
c	20.709 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2199.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0496
Weighted residual factors for all reflections included in the refinement	0.0514
Goodness-of-fit parameter for all reflections included in the refinement	0.762
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.	1512074.cif
87207	2013-07-14	cif/ Adding structures of 1512074 via cif-deposit CGI script.	1512074.cif