Crystallography Open Database

Information card for entry 1518152

Preview

Coordinates	1518152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.5 H19 Br N O3.5
Calculated formula	C19.5 H19 Br N O3.5
SMILES	Brc1cc2c(O[C@@H]3N(CC[C@@H]3[C@H]2O)C(=O)c2ccccc2)cc1.O=C(C)C
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	14.001 ± 0.003 Å
b	10.574 ± 0.002 Å
c	13.214 ± 0.003 Å
α	90°
β	110.89 ± 0.03°
γ	90°
Cell volume	1827.7 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
215051 (current)	2019-05-13	cif/1 Fixing Z values and formulae	1518152.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.	1518152.cif
131503	2015-02-08	cif/ Updating files of 1518151, 1518152 Original log message: Adding full bibliography for 1518151--1518152.cif.	1518152.cif
126105	2014-10-31	cif/ Adding structures of 1518152 via cif-deposit CGI script.	1518152.cif