Crystallography Open Database

Information card for entry 1513140

Preview

Coordinates	1513140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O4
Calculated formula	C17 H17 N O4
SMILES	N1(C(=O)[C@]23[C@@H](C(=O)CC[C@]2(c2ccccc2C3=O)C)[C@@H]1O)C.N1(C(=O)[C@@]23[C@H](C(=O)CC[C@@]2(c2ccccc2C3=O)C)[C@H]1O)C
Title of publication	Synthesis of the Tetracyclic Core of Exiguaquinol
Authors of publication	Schwarzwalder, Gregg M.; Steinhardt, Sarah E.; Pham, Hung V.; Houk, K. N.; Vanderwal, Christopher D.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	6014
a	6.486 ± 0.003 Å
b	7.921 ± 0.003 Å
c	27.059 ± 0.011 Å
α	90°
β	90.113 ± 0.005°
γ	90°
Cell volume	1390.2 ± 1 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
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	0.0787
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513140.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 {}'	1513140.cif
91719	2013-12-13	cif/ Adding structures of 1513139, 1513140 via cif-deposit CGI script.	1513140.cif