Crystallography Open Database

Information card for entry 4028785

Preview

Coordinates	4028785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H41 N3 O3 S
Calculated formula	C35 H41 N3 O3 S
SMILES	S(=O)(=O)(N=C1N([C@@H]2C=CC[C@@H]2CN1Cc1ccccc1)Cc1ccccc1)c1c(c(c2OC(CCc2c1C)(C)C)C)C.S(=O)(=O)(N=C1N([C@H]2C=CC[C@H]2CN1Cc1ccccc1)Cc1ccccc1)c1c(c(c2OC(CCc2c1C)(C)C)C)C
Title of publication	Structure-Reactivity Relationships of Zwitterionic 1,3-Diaza-Claisen Rearrangements
Authors of publication	Rachel Aranha Potter; Amy M. Bowser; Yanbo Yang; José S. Madalengoitia; Joseph W. Ziller
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11772 - 11782
a	9.705 ± 0.002 Å
b	10.735 ± 0.003 Å
c	15.984 ± 0.004 Å
α	103.347 ± 0.003°
β	106.187 ± 0.003°
γ	90.024 ± 0.003°
Cell volume	1552.3 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178466 (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 4/02/87.	4028785.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 {}'	4028785.cif
95566	2014-01-28	cif/ Adding structures of 4028785 via cif-deposit CGI script.	4028785.cif