Crystallography Open Database

Information card for entry 1503971

Preview

Coordinates	1503971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 N O3
Calculated formula	C14 H15 N O3
SMILES	N1(Cc2ccccc2)C(=O)C=C(OC1=O)C(C)C
Title of publication	A novel synthesis of 1,3-oxazine-2,4-diones via a simple and efficient reaction of CO2 with 2,3-allenamides.
Authors of publication	Chen, Guofei; Fu, Chunling; Ma, Shengming
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	13
Pages of publication	2900 - 2903
a	6.2715 ± 0.0002 Å
b	11.4983 ± 0.0004 Å
c	34.248 ± 0.0011 Å
α	90°
β	90.731 ± 0.001°
γ	90°
Cell volume	2469.48 ± 0.14 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	0.0389
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
194547 (current)	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1503971.cif
176729	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.	1503971.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503971.cif
39228	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503971 via cif-deposit CGI script.	1503971.cif