Crystallography Open Database

Information card for entry 1513398

Preview

Coordinates	1513398.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3a
Formula	C19 H16 N2 O2
Calculated formula	C19 H16 N2 O2
SMILES	O(C(=O)Nc1c(c2ccccn2)cccc1)Cc1ccccc1
Title of publication	Rh(III)-Catalyzed C-H Amidation with N-Hydroxycarbamates: A New Entry to N-Carbamate-Protected Arylamines.
Authors of publication	Zhou, Bing; Du, Juanjuan; Yang, Yaxi; Feng, Huijin; Li, Yuanchao
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	592 - 595
a	5.5837 ± 0.0013 Å
b	9.0762 ± 0.0017 Å
c	31.477 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1595.2 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1354
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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.	1513398.cif
104490	2014-03-11	cif/ Adding structures of 1513398 via cif-deposit CGI script.	1513398.cif