Crystallography Open Database

Information card for entry 1516966

Preview

Coordinates	1516966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 N2 O
Calculated formula	C23 H22 N2 O
SMILES	N(C(=O)c1ccccc1)N[C@@H]([C@@H](C=C)c1ccccc1)c1ccccc1.N(C(=O)c1ccccc1)N[C@H]([C@H](C=C)c1ccccc1)c1ccccc1
Title of publication	Stereocontrol in synthesis of homoallylic amines. Syn selective direct allylation of hydrazones with allylboronic acids.
Authors of publication	Das, Arindam; Alam, Rauful; Eriksson, Lars; Szabó, Kálmán J
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3808 - 3811
a	9.3932 ± 0.0006 Å
b	18.3398 ± 0.0015 Å
c	23.3368 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	4020.2 ± 0.5 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	0.1933
Residual factor for significantly intense reflections	0.0969
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	1516966.cif
121367	2014-08-05	cif/ Updating files of 1516966, 1516967 Original log message: Adding full bibliography for 1516966--1516967.cif.	1516966.cif
119795	2014-07-09	cif/ Adding structures of 1516966 via cif-deposit CGI script.	1516966.cif