Crystallography Open Database

Information card for entry 1506704

Preview

Coordinates	1506704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H28 I N O4
Calculated formula	C15 H28 I N O4
SMILES	[C@H]1([C@H]([C@@H]([C@H]1CC)[N+](CC)(CC)C)C(=O)OC)C(=O)OC.[I-].[C@@H]1([C@@H]([C@H]([C@@H]1CC)[N+](CC)(CC)C)C(=O)OC)C(=O)OC.[I-]
Title of publication	Functionalized cyclobutenes via multicomponent thermal [2 + 2] cycloaddition reactions.
Authors of publication	Sheldrake, Helen M.; Wallace, Timothy W.; Wilson, Craig P.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	19
Pages of publication	4233 - 4236
a	18.3881 ± 0.0004 Å
b	9.819 ± 0.0003 Å
c	22.354 ± 0.0006 Å
α	90°
β	110.52 ± 0.001°
γ	90°
Cell volume	3779.99 ± 0.18 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0651
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation probe	x-ray
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.	1506704.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506704.cif
50519	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506704 via cif-deposit CGI script.	1506704.cif