Crystallography Open Database

Information card for entry 4022752

Preview

Coordinates	4022752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N O2
Calculated formula	C11 H13 N O2
Title of publication	A New Route to Highly Functionalized Heterocyclic Rings
Authors of publication	Philip J. Parsons; Alexander J. Waters; Daryl S. Walter; Johnathan Board
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	1395 - 1398
a	12.7887 ± 0.0013 Å
b	5.8349 ± 0.0006 Å
c	12.9579 ± 0.0013 Å
α	90°
β	98.292 ± 0.005°
γ	90°
Cell volume	956.82 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.1029
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178406 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/27.	4022752.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022752.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022752.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4022752.cif
430	2008-07-18	Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition.	4022752.cif