Crystallography Open Database

Information card for entry 7153828

Preview

Coordinates	7153828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O2
Calculated formula	C17 H17 N O2
SMILES	[C@]1(C(C)(C)C(c2ccccc2)=NO1)(c1ccccc1)O
Title of publication	TEMPO-mediated allylic C-H amination with hydrazones.
Authors of publication	Zhu, Xu; Chiba, Shunsuke
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	26
Pages of publication	4567 - 4570
a	8.6589 ± 0.0007 Å
b	10.1791 ± 0.0006 Å
c	15.9766 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1408.17 ± 0.18 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153828.cif
119504	2014-07-07	cif/ Updating files of 7153828, 7153829, 7153830 Original log message: Adding full bibliography for 7153828--7153830.cif.	7153828.cif
113783	2014-05-14	cif/ Adding structures of 7153828, 7153829, 7153830 via cif-deposit CGI script.	7153828.cif