Crystallography Open Database

Information card for entry 1515021

Preview

Coordinates	1515021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 Br F3 N O3
Calculated formula	C17 H15 Br F3 N O3
SMILES	Brc1ccc(cc1)[C@H](CN(=O)=O)[C@@H](c1ccccc1)[C@H](O)C(F)(F)F
Title of publication	Trisubstituted 2-Trifluoromethyl Pyrrolidines via Catalytic Asymmetric Michael Addition/Reductive Cyclization.
Authors of publication	Corbett, Michael T.; Xu, Qihai; Johnson, Jeffrey S.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	2362 - 2365
a	9.0685 ± 0.0004 Å
b	9.5467 ± 0.0004 Å
c	10.5065 ± 0.0005 Å
α	90°
β	107.563 ± 0.0017°
γ	90°
Cell volume	867.19 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0178
Residual factor for significantly intense reflections	0.0177
Weighted residual factors for significantly intense reflections	0.0462
Weighted residual factors for all reflections included in the refinement	0.0463
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
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.	1515021.cif
112830	2014-05-04	cif/ Updating files of 1515021 Original log message: Adding full bibliography for 1515021.cif.	1515021.cif
110841	2014-04-20	cif/ Adding structures of 1515021 via cif-deposit CGI script.	1515021.cif