Crystallography Open Database

Information card for entry 1517393

Preview

Coordinates	1517393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Br Cl N2 O2 S
Calculated formula	C26 H20 Br Cl N2 O2 S
SMILES	c1c2c(cc3c(ccc(c3)Br)n2cc1)N(Cc1ccc(cc1)Cl)S(=O)(=O)c1ccc(cc1)C
Title of publication	Synthesis of Pyrrolo-/Indolo[1,2-a]quinolines and Naphtho[2,1-b]thiophenes from gem-Dibromovinyls and Sulphonamides.
Authors of publication	Kiruthika, Selvarangam E.; Nandakumar, Avanashiappan; Perumal, Paramasivan Thirumalai
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4424
a	9.6181 ± 0.0006 Å
b	11.3853 ± 0.0006 Å
c	11.4584 ± 0.0006 Å
α	96.403 ± 0.002°
β	92.318 ± 0.002°
γ	109.423 ± 0.002°
Cell volume	1171.93 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
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.	1517393.cif
123137	2014-09-06	cif/ Updating files of 1517393 Original log message: Adding full bibliography for 1517393.cif.	1517393.cif
122171	2014-08-18	cif/ Adding structures of 1517393 via cif-deposit CGI script.	1517393.cif