Crystallography Open Database

Information card for entry 1518180

Preview

Coordinates	1518180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Br2 N O3
Calculated formula	C18 H21 Br2 N O3
SMILES	Brc1cc2[C@@H]3N4[C@H]([C@H]([C@@H]3COc2c(Br)c1)C(=O)OCC)CC[C@H]4C.Brc1cc2[C@H]3N4[C@@H]([C@@H]([C@H]3COc2c(Br)c1)C(=O)OCC)CC[C@@H]4C
Title of publication	Intramolecular [3 + 2]-cycloadditions of azomethine ylides derived from secondary amines via redox-neutral C-H functionalization.
Authors of publication	Mantelingu, Kempegowda; Lin, Yingfu; Seidel, Daniel
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	5910 - 5913
a	13.264 ± 0.002 Å
b	9.5605 ± 0.0014 Å
c	14.416 ± 0.002 Å
α	90°
β	104.88 ± 0.003°
γ	90°
Cell volume	1766.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1518180.cif
131508	2015-02-08	cif/ Updating files of 1518180, 1518181, 1518182, 1518183 Original log message: Adding full bibliography for 1518180--1518183.cif.	1518180.cif
126220	2014-11-04	cif/ Adding structures of 1518180 via cif-deposit CGI script.	1518180.cif