Crystallography Open Database

Information card for entry 1518384

Preview

Structure parameters

Formula	C16 H14 Br N O
Calculated formula	C16 H14 Br N O
SMILES	Brc1ccc(C(=C\C=O)/N(c2ccccc2)C)cc1
Title of publication	Cu/Fe-cocatalyzed Meyer-Schuster-like rearrangement of propargylic amines: direct access to E-β-aminoacryaldehydes.
Authors of publication	Chen, Ming; Peng, Jiangling; Mao, Tingting; Huang, Jinbo
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6286 - 6289
a	6.4762 ± 0.0002 Å
b	8.5838 ± 0.0003 Å
c	13.2261 ± 0.0004 Å
α	101.32 ± 0.003°
β	91.514 ± 0.003°
γ	96.308 ± 0.003°
Cell volume	715.71 ± 0.04 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518384.cif
176729	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.	1518384.cif
131515	2015-02-08	cif/ Updating files of 1518384 Original log message: Adding full bibliography for 1518384.cif.	1518384.cif
128460	2014-12-07	cif/ Adding structures of 1518384 via cif-deposit CGI script.	1518384.cif