Crystallography Open Database

Information card for entry 1507518

Preview

Coordinates	1507518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 N2 O7 S
Calculated formula	C24 H26 N2 O7 S
SMILES	N1([C@]2([C@H](CCC1)OC(=O)c1ccc(cc1)N(=O)=O)C(=O)CCCC2)S(=O)(=O)c1ccc(cc1)C.N1([C@@]2([C@@H](CCC1)OC(=O)c1ccc(cc1)N(=O)=O)C(=O)CCCC2)S(=O)(=O)c1ccc(cc1)C
Title of publication	Construction of Azaspirocyclic Ketones through α-Hydroxyiminium Ion or α-Siloxy Epoxide Semipinacol Rearrangements
Authors of publication	Fenster, Michaël D. B.; Patrick, Brian O.; Dake, Gregory R.
Journal of publication	Organic Letters
Year of publication	2001
Journal volume	3
Journal issue	13
Pages of publication	2109
a	21.9379 ± 0.0008 Å
b	13.6295 ± 0.0004 Å
c	23.4087 ± 0.0008 Å
α	90°
β	95.352 ± 0.001°
γ	90°
Cell volume	6968.7 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.045
Goodness-of-fit parameter for all reflections	0.966
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507518.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 {}'	1507518.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507518.cif
54223	2012-04-24	cif/ Adding structures of 1507517, 1507518 via cif-deposit CGI script.	1507518.cif