Crystallography Open Database

Information card for entry 1516478

Preview

Coordinates	1516478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Br N O4 S
Calculated formula	C17 H16 Br N O4 S
SMILES	Brc1ccc(S(=O)(=O)N2C=C(c3ccccc3)OCCOC2)cc1
Title of publication	One-Step Synthesis of Nitrogen-Containing Medium-Sized Rings via α-Imino Diazo Intermediates.
Authors of publication	Medina, Florian; Besnard, Céline; Lacour, Jérôme
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	3232 - 3235
a	12.4111 ± 0.0004 Å
b	11.2306 ± 0.0004 Å
c	12.7572 ± 0.0004 Å
α	90°
β	98.363 ± 0.003°
γ	90°
Cell volume	1759.24 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	1516478.cif
119289	2014-07-05	cif/ Updating files of 1516477, 1516478 Original log message: Adding full bibliography for 1516477--1516478.cif.	1516478.cif
115403	2014-06-03	cif/ Adding structures of 1516478 via cif-deposit CGI script.	1516478.cif