Crystallography Open Database

Information card for entry 7153861

Preview

Coordinates	7153861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.25 H20.25 N2.25 O4.5 S0
Calculated formula	C22 H17 N O S2
SMILES	S(c1n(c2ccccc2)cc(c1C(=O)c1sccc1)c1ccccc1)C
Title of publication	In(OTf)3-catalysed one-pot versatile pyrrole synthesis through domino annulation of α-oxoketene-N,S-acetals with nitroolefins.
Authors of publication	Srivastava, Abhijeet; Shukla, Gaurav; Nagaraju, Anugula; Verma, Girijesh Kumar; Raghuvanshi, Keshav; Jones, Raymond C. F.; Singh, Maya Shankar
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	29
Pages of publication	5484 - 5491
a	9.259 ± 0.005 Å
b	13.478 ± 0.005 Å
c	15.399 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	1921.7 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1767
Goodness-of-fit parameter for all reflections included in the refinement	0.586
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7153861.cif
119512	2014-07-07	cif/ Updating files of 7153861, 7153862 Original log message: Adding full bibliography for 7153861--7153862.cif.	7153861.cif
115583	2014-06-04	cif/ Adding structures of 7153861, 7153862 via cif-deposit CGI script.	7153861.cif