Crystallography Open Database

Information card for entry 4032071

4032070 << 4032071 >> 4032072

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Coordinates	4032071.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Chemical name	Ethyl 8-ethyl-5-methyl-3-[(3-phenylsydnon-4-yl)-oxomethyl]-indolizine-1-carboxylate
Formula	C23 H21 N3 O5
Calculated formula	C23 H21 N3 O5
SMILES	O1N=N(=C(C1=O)C(=O)c1n2c(ccc(c2c(c1)C(=O)OCC)CC)C)c1ccccc1
Title of publication	Sydnone C-4 heteroarylation with an indolizine ring via Chichibabin indolizine synthesis
Authors of publication	Albota, Florin; Caira, Mino R.; Draghici, Constantin; Dumitrascu, Florea; Dumitrescu, Denisa E.
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2016
Journal volume	12
Pages of publication	2503
a	8.9685 ± 0.0005 Å
b	10.6487 ± 0.0007 Å
c	11.0785 ± 0.0007 Å
α	93.48 ± 0.001°
β	95.886 ± 0.001°
γ	109.306 ± 0.001°
Cell volume	988.21 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
188652 (current)	2016-11-24	cif/ Adding structures of 4032071 via cif-deposit CGI script.	4032071.cif