Crystallography Open Database

Information card for entry 1517120

Preview

Coordinates	1517120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Br N O
Calculated formula	C13 H12 Br N O
SMILES	Brc1c2c(cccc2)n2C[C@@H](C)CC(=O)c12
Title of publication	Enantioselective synthesis of polycyclic nitrogen heterocycles by rh-catalyzed alkene hydroacylation: constructing six-membered rings in the absence of chelation assistance.
Authors of publication	Du, Xiang-Wei; Ghosh, Avipsa; Stanley, Levi M.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	15
Pages of publication	4036 - 4039
a	6.6803 ± 0.0004 Å
b	10.1921 ± 0.0006 Å
c	16.8279 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1145.75 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0262
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	1517120.cif
121352	2014-08-05	cif/ Updating files of 1517120 Original log message: Adding full bibliography for 1517120.cif.	1517120.cif
120362	2014-07-15	cif/ Adding structures of 1517120 via cif-deposit CGI script.	1517120.cif