Crystallography Open Database

Information card for entry 7220982

7220981 << 7220982 >> 7220983

Preview

Coordinates	7220982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 N O4 S
Calculated formula	C17 H11 N O4 S
SMILES	S1(=O)(=O)Oc2c([C@@H](N1)c1c(O)ccc3ccccc13)cccc2
Title of publication	Organocatalytic Enantioselective aza-Friedel-Crafts Reaction of 2-Naphthols with Benzoxathiazine 2,2-dioxides
Authors of publication	Montesinos-Magraner, Marc; Cantón, Rubén; Vila, Carlos; Blay, Gonzalo; Fernández, Isabel; Muñoz, Carmen; Pedro, Jose R.
Journal of publication	RSC Adv.
Year of publication	2015
a	11.561 ± 0.0001 Å
b	11.561 ± 0.0001 Å
c	9.707 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	1123.59 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220982.cif
139942	2015-07-03	cif/ Adding structures of 7220982, 7220983 via cif-deposit CGI script.	7220982.cif