Crystallography Open Database

Information card for entry 4514383

Preview

Coordinates	4514383.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	FE01059
Formula	C18 H17 Br N2 O5
Calculated formula	C18 H17 Br N2 O5
SMILES	Brc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccccc2O)N[C@@H]1C(=O)OC)N(=O)=O
Title of publication	Intramolecular Hydrogen Bond Activation: Thiourea-Organocatalyzed Enantioselective 1,3-Dipolar Cycloaddition of Salicylaldehyde-Derived Azomethine Ylides with Nitroalkenes.
Authors of publication	Esteban, Francisco; Cieślik, Wioleta; Arpa, Enrique M.; Guerrero-Corella, Andrea; Díaz-Tendero, Sergio; Perles, Josefina; Fernández-Salas, José A; Fraile, Alberto; Alemán, José
Journal of publication	ACS catalysis
Year of publication	2018
Journal volume	8
Journal issue	3
Pages of publication	1884 - 1890
a	13.9676 ± 0.0003 Å
b	23.8405 ± 0.0005 Å
c	5.5166 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1837 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
227505 (current)	2019-11-12	cif/ Updating files of 4514381, 4514382, 4514383 Original log message: Adding full bibliography for 4514381--4514383.cif.	4514383.cif
205974	2018-02-01	cif/ Adding structures of 4514383 via cif-deposit CGI script.	4514383.cif