Crystallography Open Database

Information card for entry 1507836

Preview

Coordinates	1507836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23.29 H23.58 N O2
Calculated formula	C23.288 H23.576 N O2
SMILES	O(c1cc2c(N[C@@H]([C@H]([C@@H]2c2c(C)cccc2O)C)c2ccccc2)cc1)C.O(c1cc2c(N[C@H]([C@@H]([C@H]2c2c(C)cccc2O)C)c2ccccc2)cc1)C
Title of publication	Chiral phosphoric acid catalyzed inverse-electron-demand aza-Diels-Alder reaction of isoeugenol derivatives.
Authors of publication	He, Long; Bekkaye, Mathieu; Retailleau, Pascal; Masson, Géraldine
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	12
Pages of publication	3158 - 3161
a	8.046 ± 0.001 Å
b	11.013 ± 0.002 Å
c	11.157 ± 0.002 Å
α	91.39 ± 0.003°
β	101.802 ± 0.006°
γ	106.531 ± 0.004°
Cell volume	924.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1765
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1507836.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	1507836.cif
113514	2014-05-13	cif/ Updating files of 1507836 Original log message: Adding full bibliography for 1507836.cif.	1507836.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507836.cif
62324	2012-07-07	cif/ Adding structures of 1507836 via cif-deposit CGI script.	1507836.cif