Crystallography Open Database

Information card for entry 7155053

Preview

Coordinates	7155053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N4 O2 S
Calculated formula	C24 H22 N4 O2 S
SMILES	S(=O)(=O)(n1c2ccccc2c(c1[C@H](N=N#N)c1ccc(cc1)C)C)c1ccc(cc1)C
Title of publication	Synthesis of benzofuranyl and indolyl methyl azides by tandem silver-catalyzed cyclization and azidation.
Authors of publication	Ranjith Kumar, Gadi; Kiran Kumar, Yalla; Kant, Ruchir; Sridhar Reddy, Maddi
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	17
Pages of publication	4077 - 4088
a	8.431 ± 0.002 Å
b	12.486 ± 0.003 Å
c	10.251 ± 0.003 Å
α	90°
β	90.558 ± 0.005°
γ	90°
Cell volume	1079.1 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211179 (current)	2018-09-26	cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces.	7155053.cif
182793	2016-05-06	cif/ Updating files of 7155052, 7155053 Original log message: Adding full bibliography for 7155052--7155053.cif.	7155053.cif
180679	2016-04-01	cif/ Adding structures of 7155052, 7155053 via cif-deposit CGI script.	7155053.cif