Crystallography Open Database

Information card for entry 1507736

Preview

Coordinates	1507736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N2 O2
Calculated formula	C19 H22 N2 O2
SMILES	c1ccccc1C[C@H]1CCCC([C@H]1CC(=O)OCC)(C#N)C#N.c1ccccc1C[C@@H]1CCCC([C@@H]1CC(=O)OCC)(C#N)C#N
Title of publication	Formal [4 + 1]- and [5 + 1]-annulation by an s(n)2-conjugate addition sequence: stereoselective synthesis of highly substituted carbocycles.
Authors of publication	Tong, Benny Meng Kiat; Chen, Hui; Chong, Sin Yee; Heng, Yi Li; Chiba, Shunsuke
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2826 - 2829
a	10.7701 ± 0.0004 Å
b	10.5227 ± 0.0005 Å
c	14.5151 ± 0.0006 Å
α	90°
β	93.295 ± 0.002°
γ	90°
Cell volume	1642.28 ± 0.12 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0658
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 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.	1507736.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507736.cif
59825	2012-06-13	cif/ Adding structures of 1507736 via cif-deposit CGI script.	1507736.cif