Crystallography Open Database

Information card for entry 1518151

Preview

Coordinates	1518151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Br N O3
Calculated formula	C18 H16 Br N O3
SMILES	Brc1ccc2O[C@@H]3N(CC[C@@H]3[C@H](O)c2c1)C(=O)c1ccccc1
Title of publication	Catalytic asymmetric difunctionalization of stable tertiary enamides with salicylaldehydes: highly efficient, enantioselective, and diastereoselective synthesis of diverse 4-chromanol derivatives.
Authors of publication	He, Ling; Zhao, Liang; Wang, De-Xian; Wang, Mei-Xiang
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	5972 - 5975
a	5.9343 ± 0.0012 Å
b	11.372 ± 0.002 Å
c	23.049 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1555.5 ± 0.5 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	0.0379
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	1518151.cif
131503	2015-02-08	cif/ Updating files of 1518151, 1518152 Original log message: Adding full bibliography for 1518151--1518152.cif.	1518151.cif
126104	2014-10-31	cif/ Adding structures of 1518151 via cif-deposit CGI script.	1518151.cif