Crystallography Open Database

Information card for entry 1507571

Preview

Coordinates	1507571.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11275a
Formula	C18 H24 N O5 P
Calculated formula	C18 H24 N O5 P
SMILES	N(C(=C\C(=O)C(C)C)/C(=O)c1ccccc1)P1(=O)OCC(CO1)(C)C
Title of publication	Carbocyclization Cascades of Allyl Ketenimines via Aza-Claisen Rearrangements of N-Phosphoryl-N-allyl-ynamides.
Authors of publication	Dekorver, Kyle A.; Wang, Xiao-Na; Walton, Mary C.; Hsung, Richard P.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	1768 - 1771
a	10.8692 ± 0.0015 Å
b	5.7913 ± 0.0008 Å
c	29.339 ± 0.004 Å
α	90°
β	93.771 ± 0.002°
γ	90°
Cell volume	1842.8 ± 0.4 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	0.0949
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
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.	1507571.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507571.cif
57528	2012-05-18	cif/ Adding structures of 1507571 via cif-deposit CGI script.	1507571.cif