Crystallography Open Database

Information card for entry 7112161

Preview

Coordinates	7112161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H27 N O4
Calculated formula	C19 H27 N O4
SMILES	c12C(C(Cc1cccc2)(C(=O)OC)C(=O)OC)N(C(C)C)C(C)C
Title of publication	Expeditious synthesis of 1-aminoindane derivatives achieved by [1,4]-hydride shift mediated C(sp3)-H bond functionalization
Authors of publication	Keiji Mori; Kazuki Kurihara; Takahiko Akiyama
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3729
a	8.131 ± 0.002 Å
b	15.863 ± 0.004 Å
c	14.367 ± 0.004 Å
α	90°
β	100.185 ± 0.003°
γ	90°
Cell volume	1823.9 ± 0.8 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
180235 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112161.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112161.cif
107452	2014-03-19	cif/ Adding structures of 7112161, 7112162, 7112163 via cif-deposit CGI script.	7112161.cif