Crystallography Open Database

Information card for entry 1514220

Preview

Coordinates	1514220.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	APE3
Formula	C17 H17 Br N2 O4 S
Calculated formula	C17 H17 Br N2 O4 S
SMILES	Brc1cnc(cc1)[C@@H]1[C@H](C(=O)OC)[C@H](CN1)S(=O)(=O)c1ccccc1
Title of publication	Enantioselective Synthesis of α-Heteroarylpyrrolidines by Copper-Catalyzed 1,3-Dipolar Cycloaddition of α-Silylimines.
Authors of publication	Pascual-Escudero, Ana; González-Esguevillas, María; Padilla, Silvia; Adrio, Javier; Carretero, Juan C
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	8
Pages of publication	2228 - 2231
a	12.6698 ± 0.0006 Å
b	5.9884 ± 0.0004 Å
c	12.7916 ± 0.0008 Å
α	90°
β	112.067 ± 0.002°
γ	90°
Cell volume	899.43 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0335
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.184
Diffraction radiation wavelength	0.71073 Å
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.	1514220.cif
110609	2014-04-19	cif/ Updating files of 1514220 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514220.cif.	1514220.cif
108891	2014-04-04	cif/ Adding structures of 1514220 via cif-deposit CGI script.	1514220.cif