Crystallography Open Database

Information card for entry 4122886

Preview

Coordinates	4122886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O3 S
Calculated formula	C22 H23 N O3 S
SMILES	S(=O)(=O)(N1[C@@H](c2ccccc2)[C@H]2[C@@H](C1=O)[C@@H]1CC[C@H]2C1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](c2ccccc2)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2C1)c1ccc(cc1)C
Title of publication	Nickel(0)-Catalyzed [2 + 2 + 1] Carbonylative Cycloaddition of Imines and Alkynes or Norbornene Leading to γ-Lactams.
Authors of publication	Hoshimoto, Yoichi; Ohata, Tomoya; Sasaoka, Yukari; Ohashi, Masato; Ogoshi, Sensuke
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141104082258000
a	10.0319 ± 0.0005 Å
b	17.4127 ± 0.0008 Å
c	11.7886 ± 0.0006 Å
α	90°
β	110.653 ± 0.003°
γ	90°
Cell volume	1926.92 ± 0.17 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122886.cif
126255	2014-11-05	cif/ Adding structures of 4122886 via cif-deposit CGI script.	4122886.cif