Crystallography Open Database

Information card for entry 1501968

1501967 << 1501968 >> 1501969

Preview

Coordinates	1501968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 N O2
Calculated formula	C25 H27 N O2
SMILES	O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](c2ccccc2)CC1.[NH3+]Cc1ccccc1.O=C([O-])[C@@H]1[C@@H](c2ccccc2)[C@@H](c2ccccc2)CC1.[NH3+]Cc1ccccc1
Title of publication	NHC-catalyzed/titanium(IV)-mediated highly diastereo- and enantioselective dimerization of enals.
Authors of publication	Cohen, Daniel T.; Cardinal-David, Benoit; Roberts, John M.; Sarjeant, Amy A.; Scheidt, Karl A.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	5
Pages of publication	1068 - 1071
a	28.765 ± 0.006 Å
b	6.134 ± 0.0012 Å
c	25.888 ± 0.005 Å
α	90°
β	116.08 ± 0.03°
γ	90°
Cell volume	4102.7 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.173
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.69996 Å
Diffraction radiation type	synchrotron
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.	1501968.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'	1501968.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501968.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501968.cif
35306	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501968 via cif-deposit CGI script.	1501968.cif