Crystallography Open Database

Information card for entry 1514628

Preview

Coordinates	1514628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 N O3 S
Calculated formula	C26 H23 N O3 S
SMILES	S(=O)(=O)(N1[C@]2(c3c([C@@](C=C)(C2)C)cccc3)c2ccccc2C1=O)c1ccc(cc1)C
Title of publication	Enantioselective [3 + 2] annulation via C‒H activation between cyclic N-acyl ketimines and 1,3-dienes catalyzed by iridium/chiral diene complexes
Authors of publication	Nishimura, Takahiro; Nagamoto, Midori; Ebe, Yusuke; Hayashi, Tamio
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	12
Pages of publication	4499
a	8.6436 ± 0.0003 Å
b	12.2137 ± 0.0004 Å
c	10.588 ± 0.0003 Å
α	90°
β	100.721 ± 0.002°
γ	90°
Cell volume	1098.27 ± 0.06 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	1.54187 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.	1514628.cif
110203	2014-04-18	cif/ Adding structures of 1514628 via cif-deposit CGI script.	1514628.cif