Crystallography Open Database

Information card for entry 1503903

Preview

Coordinates	1503903.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tert-butyl 4-iodo-2-(4-methoxyphenyl)-1H-pyrrole-1-carboxylate
Formula	C16 H18 I N O3
Calculated formula	C16 H18 I N O3
SMILES	Ic1cc(n(c1)C(=O)OC(C)(C)C)c1ccc(OC)cc1
Title of publication	Three-component synthesis of N-Boc-4-iodopyrroles and sequential one-pot alkynylation.
Authors of publication	Merkul, Eugen; Boersch, Christina; Frank, Walter; Müller, Thomas J J
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2269 - 2272
a	9.3344 ± 0.0008 Å
b	9.5233 ± 0.0008 Å
c	10.9791 ± 0.0009 Å
α	77.329 ± 0.009°
β	68.367 ± 0.009°
γ	69.877 ± 0.01°
Cell volume	847.06 ± 0.14 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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.	1503903.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503903.cif
39184	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503903 via cif-deposit CGI script.	1503903.cif