Crystallography Open Database

Information card for entry 7111206

Preview

Coordinates	7111206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 I N O4
Calculated formula	C15 H14 I N O4
SMILES	[C@@H]1([C@H]2C=CN(C(=O)OC)[C@@H]1OC(=O)[C@H]2c1ccccc1)I.[C@H]1([C@@H]2C=CN(C(=O)OC)[C@H]1OC(=O)[C@@H]2c1ccccc1)I
Title of publication	One pot synthesis of nitrogen-containing polycyclic δ-lactones by double nucleophilic addition of bis(trimethylsilyl)ketene acetals to pyridinesAll new compounds described in this paper were fully characterized by 200 and 400 MHz 1H NMR, 50 or 100 MHz 13C NMR, mass spectrometry and/or elemental analyses.
Authors of publication	Rudler, Henri; Denise, Bernard; Parlier, Andrée; Daran, Jean-Claude
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	9
Pages of publication	940
a	6.1448 ± 0.0005 Å
b	12.5047 ± 0.0012 Å
c	18.9654 ± 0.0014 Å
α	90°
β	92.967 ± 0.006°
γ	90°
Cell volume	1455.3 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111206.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7111206.cif
96353	2014-01-29	cif/ Adding structures of 7111206 via cif-deposit CGI script.	7111206.cif