Crystallography Open Database

Information card for entry 4107223

Preview

Coordinates	4107223.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	07054
Formula	C25 H23 N O2
Calculated formula	C25 H23 N O2
SMILES	O([C@H]([C@]1(C(=O)N(c2c1cccc2)C)c1ccccc1)C=C)Cc1ccccc1
Title of publication	The Palladium Catalyzed Asymmetric Addition of Oxindoles and Allenes: An Atom-Economical Versatile Method for the Construction of Chiral Indole Alkaloids
Authors of publication	Barry M. Trost; Jia Xie; Joshua D. Sieber
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20611 - 20622
a	8.5 ± 0.0008 Å
b	10.8183 ± 0.0011 Å
c	11.1606 ± 0.0011 Å
α	90°
β	106.575 ± 0.002°
γ	90°
Cell volume	983.63 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0329
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107223.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107223.cif
54875	2012-04-30	cif/ Adding structures of 4107223 via cif-deposit CGI script.	4107223.cif