Crystallography Open Database

Information card for entry 4030125

Preview

Coordinates	4030125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 Br N O4
Calculated formula	C17 H18 Br N O4
SMILES	Brc1c(n(C(=O)OC(C)(C)C)c2c1cccc2)[C@@H]1C(=O)OCC1
Title of publication	Synthesis of chiral γ-lactones by one-pot sequential enantioselective organocatalytic michael addition of boronic acids and diastereoselective intramolecular passerini reaction.
Authors of publication	Bos, Maxence; Riguet, Emmanuel
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	22
Pages of publication	10881 - 10889
a	11.0691 ± 0.0016 Å
b	11.0691 ± 0.0016 Å
c	54.673 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	6698.8 ± 1.9 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.1554
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.1904
Weighted residual factors for all reflections included in the refinement	0.2797
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4030125.cif
178480	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01.	4030125.cif
131374	2015-02-07	cif/ Updating files of 4030123, 4030124, 4030125 Original log message: Adding full bibliography for 4030123--4030125.cif.	4030125.cif
126213	2014-11-04	cif/ Adding structures of 4030125 via cif-deposit CGI script.	4030125.cif