Crystallography Open Database

Information card for entry 7112162

Preview

Coordinates	7112162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N O4
Calculated formula	C27 H27 N O4
SMILES	C1(C(Cc2ccccc12)(C(=O)OC)C(=O)OC)N(Cc1ccccc1)Cc1ccccc1
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	14.974 ± 0.0015 Å
b	19.497 ± 0.002 Å
c	7.6466 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2232.4 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	34
Hermann-Mauguin space group symbol	P n n 2
Hall space group symbol	P 2 -2n
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7112162.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112162.cif
107452	2014-03-19	cif/ Adding structures of 7112161, 7112162, 7112163 via cif-deposit CGI script.	7112162.cif