Crystallography Open Database

Information card for entry 1515887

Preview

Coordinates	1515887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 N2 O3
Calculated formula	C25 H22 N2 O3
SMILES	[C@@H]1(N(CCc2c1cccc2)C(=O)c1ccc(cc1)N(=O)=O)[C@@H](C=C)c1ccccc1.[C@H]1(N(CCc2c1cccc2)C(=O)c1ccc(cc1)N(=O)=O)[C@H](C=C)c1ccccc1
Title of publication	Stereoselective allylboration of imines and indoles under mild conditions. An in situ E/Z isomerization of imines by allylboroxines
Authors of publication	Alam, Rauful; Das, Arindam; Huang, Genping; Eriksson, Lars; Himo, Fahmi; Szabó, Kálmán J.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	7
Pages of publication	2732
a	12.8758 ± 0.0003 Å
b	17.5058 ± 0.0004 Å
c	18.2986 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4124.53 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
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.	1515887.cif
116151	2014-06-07	cif/ Updating files of 1515885, 1515886, 1515887 Original log message: Adding full bibliography for 1515885--1515887.cif.	1515887.cif
112294	2014-04-30	cif/ Adding structures of 1515885, 1515886, 1515887 via cif-deposit CGI script.	1515887.cif