Crystallography Open Database

Information card for entry 1501967

1501966 << 1501967 >> 1501968

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Coordinates	1501967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 N O2
Calculated formula	C26 H28 N O2
SMILES	[O-]C(=O)C1=CC[C@H]([C@H]1c1ccccc1)c1ccccc1.[NH3+][C@@H](c1ccccc1)C
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	13.1938 ± 0.0007 Å
b	6.3948 ± 0.0003 Å
c	13.5567 ± 0.0007 Å
α	90°
β	110.214 ± 0.004°
γ	90°
Cell volume	1073.35 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1501967.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501967.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501967.cif
35305	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501967 via cif-deposit CGI script.	1501967.cif