Crystallography Open Database

Information card for entry 4035851

Preview

Coordinates	4035851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Br N2 O3
Calculated formula	C16 H13 Br N2 O3
SMILES	Brc1ccc([C@@H](c2c(O)ccc3c2[nH]cc3)CN(=O)=O)cc1
Title of publication	Enantioselective Synthesis of 2-Amino-1,1-diarylalkanes Bearing a Carbocyclic Ring Substituted Indole through Asymmetric Catalytic Reaction of Hydroxyindoles with Nitroalkenes.
Authors of publication	Vila, Carlos; Rostoll-Berenguer, Jaume; Sánchez-García, Rubén; Blay, Gonzalo; Fernández, Isabel; Muñoz, M Carmen; Pedro, José R
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6397 - 6407
a	16.313 ± 0.0007 Å
b	11.6843 ± 0.0005 Å
c	9.3275 ± 0.0004 Å
α	90°
β	122.965 ± 0.003°
γ	90°
Cell volume	1491.64 ± 0.12 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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
227263 (current)	2019-11-11	cif/ Adding structures of 4035851 via cif-deposit CGI script.	4035851.cif