Crystallography Open Database

Information card for entry 1504101

Preview

Coordinates	1504101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N3 O2
Calculated formula	C12 H11 N3 O2
SMILES	n1nc(nc(c1C(=O)OC)C)c1ccccc1
Title of publication	A concise route to pyridines from hydrazides by metal carbene N-H insertion, 1,2,4-triazine formation, and Diels-Alder reaction.
Authors of publication	Shi, Baolu; Lewis, William; Campbell, Ian B.; Moody, Christopher J.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	16
Pages of publication	3686 - 3688
a	7.5084 ± 0.0008 Å
b	8.3001 ± 0.0009 Å
c	17.5331 ± 0.0019 Å
α	90°
β	92.508 ± 0.002°
γ	90°
Cell volume	1091.6 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1504101.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504101.cif
39368	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504101 via cif-deposit CGI script.	1504101.cif