Crystallography Open Database

Information card for entry 1543844

Preview

Coordinates	1543844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 Br N2 O4
Calculated formula	C19 H17 Br N2 O4
SMILES	N1[C@@]2(C(=O)OCC2)[C@H](c2ccccc2)[C@@H](N(=O)=O)[C@H]1c1ccc(Br)cc1
Title of publication	Enantioselective Synthesis of Polysubstituted Spiro-nitroprolinates Mediated by a (R,R)-Me-DuPhos·AgF-Catalyzed 1,3-Dipolar Cycloaddition.
Authors of publication	Cayuelas, Alberto; Ortiz, Ricardo; Nájera, Carmen; Sansano, José M; Larrañaga, Olatz; de Cózar, Abel; Cossío, Fernando P
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2926 - 2929
a	7.3051 ± 0.001 Å
b	11.626 ± 0.0015 Å
c	20.629 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1752 ± 0.4 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 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	0.0471
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0633
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
184921 (current)	2016-08-05	cif/ Adding structures of 1543844 via cif-deposit CGI script.	1543844.cif