Crystallography Open Database

Information card for entry 4028152

Preview

Coordinates	4028152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 F2 N O6 P
Calculated formula	C15 H18 F2 N O6 P
SMILES	c1(ccc(cc1)N(=O)=O)C(C)(C#CC(P(=O)(OCC)OCC)(F)F)O
Title of publication	Synthesis of (α,α-Difluoropropargyl)phosphonates via Aldehyde-to-Alkyne Homologation
Authors of publication	Romana Pajkert; Gerd-Volker Röschenthaler
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3697 - 3708
a	14.9885 ± 0.0005 Å
b	7.1279 ± 0.0002 Å
c	16.1273 ± 0.0005 Å
α	90°
β	96.305 ± 0.002°
γ	90°
Cell volume	1712.56 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0466
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178460 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/81.	4028152.cif
94207	2014-01-22	cif/ Adding structures of 4028152 via cif-deposit CGI script.	4028152.cif