Crystallography Open Database

Information card for entry 7153858

Preview

Coordinates	7153858.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 2-(tert-butylamino)-5-(4-nitrophenyl)-4- (thiophene-2-carbonyl)furan-3-carboxylate
Formula	C21 H20 N2 O6 S
Calculated formula	C21 H20 N2 O6 S
SMILES	s1c(C(=O)c2c(c(oc2c2ccc(cc2)N(=O)=O)NC(C)(C)C)C(=O)OC)ccc1
Title of publication	Regioselective synthesis of 3,4,5-trisubstituted 2-aminofurans.
Authors of publication	Huynh, Thi Ngoc Tram; Retailleau, Pascal; Denhez, Clément; Nguyen, Kim Phi Phung; Guillaume, Dom
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	28
Pages of publication	5098 - 5101
a	10.104 ± 0.002 Å
b	10.104 ± 0.002 Å
c	17.905 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	1583 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153858.cif
119529	2014-07-07	cif/ Updating files of 7153857, 7153858 Original log message: Adding full bibliography for 7153857--7153858.cif.	7153858.cif
115055	2014-06-02	cif/ Adding structures of 7153857, 7153858 via cif-deposit CGI script.	7153858.cif