Crystallography Open Database

Information card for entry 4026375

Preview

Coordinates	4026375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Cl N2 O4 P
Calculated formula	C22 H24 Cl N2 O4 P
SMILES	P(=O)(OCC)(OCC)C1=NN[C@]2([C@@H]1c1ccc(Cl)cc1)C(=O)c1ccccc1CC2.P(=O)(OCC)(OCC)C1=NN[C@@]2([C@H]1c1ccc(Cl)cc1)C(=O)c1ccccc1CC2
Title of publication	Highly Selective Synthesis of Pyrazole and Spiropyrazoline Phosphonates via Base-Assisted Reaction of the Bestmann-Ohira Reagent with Enones
Authors of publication	Deepti Verma; Shaikh Mobin; Irishi N. N. Namboothiri
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4764 - 4770
a	7.7469 ± 0.0003 Å
b	23.8598 ± 0.0007 Å
c	11.6208 ± 0.0004 Å
α	90°
β	92.848 ± 0.003°
γ	90°
Cell volume	2145.33 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0524
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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
178442 (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 4/02/63.	4026375.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026375.cif
38730	2012-03-06	../uploads/cif-deposit/cod/cif Adding structures of 4026375 via cif-deposit CGI script.	4026375.cif