Crystallography Open Database

Information card for entry 4124309

Preview

Coordinates	4124309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 Br N
Calculated formula	C17 H19 Br N
SMILES	[NH+]1(CCCC1)[C@@H]1Cc2ccc3ccccc3c2C1.[Br-]
Title of publication	Asymmetric Pd-Catalyzed Alkene Carboamination Reactions for the Synthesis of 2-Aminoindane Derivatives.
Authors of publication	White, Derick R.; Hutt, Johnathon T.; Wolfe, John P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	35
Pages of publication	11246 - 11249
a	21.7101 ± 0.0005 Å
b	7.1557 ± 0.0001 Å
c	10.9015 ± 0.0008 Å
α	90°
β	116.571 ± 0.008°
γ	90°
Cell volume	1514.69 ± 0.16 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
160533 (current)	2015-10-06	cif/ Updating files of 4124309 Original log message: Adding full bibliography for 4124309.cif.	4124309.cif
153777	2015-08-29	cif/ Adding structures of 4124309 via cif-deposit CGI script.	4124309.cif