Crystallography Open Database

Information card for entry 7158297

Preview

Coordinates	7158297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N2 O2 S
Calculated formula	C15 H18 N2 O2 S
SMILES	S(c1nc2c(c(c1C(=O)OCC)N)c(cc(c2)C)C)C
Title of publication	Triflic acid-mediated N-heteroannulation of β-anilino-β-(methylthio)acrylonitriles: a facile synthesis of 4-amino-2-(methylthio)quinolines.
Authors of publication	Bandyopadhyay, Debashruti; Thirupathi, Annaram; Radhakrishnan, Divya; Panigrahi, Adyasha; Peruncheralathan, S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	39
Pages of publication	8544 - 8553
a	9.3141 ± 0.0001 Å
b	7.60332 ± 0.0001 Å
c	20.7811 ± 0.0002 Å
α	90 ± 0.0009°
β	93.9407 ± 0.0009°
γ	90 ± 0.001°
Cell volume	1468.2 ± 0.03 Å³
Cell temperature	297.4 ± 0.3 K
Ambient diffraction temperature	297.4 ± 0.3 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270505 (current)	2021-11-06	cif/ Updating files of 7158297 Original log message: Adding full bibliography for 7158297.cif.	7158297.cif
269106	2021-09-12	cif/ Adding structures of 7158297 via cif-deposit CGI script.	7158297.cif