Crystallography Open Database

Information card for entry 7220114

7220113 << 7220114 >> 7220115

Preview

Coordinates	7220114.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dimethyl 3-amino-5-(2-oxo-2-phenylethyl)thiophene-2,4-dicarboxylate
Formula	C16 H15 N O5 S
Calculated formula	C16 H15 N O5 S
SMILES	s1c(c(C(=O)OC)c(N)c1C(=O)OC)CC(=O)c1ccccc1
Title of publication	One pot synthesis of tetrasubstituted thiophenes: [3+2] Annulation Strategy
Authors of publication	Pratap, Ramendra; Sahu, Satya Narayan; gupta, maneesh kumar; Singh, Surjeet; Yadav, Pratik; Panwar, Rahul; Kumar, Abhinav; Ram, Vishnu Ji; Kumar, Brijesh
Journal of publication	RSC Adv.
Year of publication	2015
a	14.073 ± 0.005 Å
b	13.465 ± 0.005 Å
c	8.576 ± 0.005 Å
α	90 ± 0.005°
β	93.433 ± 0.005°
γ	90 ± 0.005°
Cell volume	1622.2 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0628
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
135724 (current)	2015-05-08	cif/ Adding structures of 7220114 via cif-deposit CGI script.	7220114.cif