Crystallography Open Database

Information card for entry 1503968

Preview

Coordinates	1503968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N2 O2
Calculated formula	C12 H14 N2 O2
SMILES	C1(=O)N(Nc2c1cccc2)CCOCC=C
Title of publication	An oxazolo[3,2-b]indazole route to 1H-indazolones.
Authors of publication	Oakdale, James S.; Solano, Danielle M.; Fettinger, James C.; Haddadin, Makhluf J.; Kurth, Mark J.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	13
Pages of publication	2760 - 2763
a	11.2189 ± 0.001 Å
b	11.3198 ± 0.001 Å
c	8.7223 ± 0.0008 Å
α	90°
β	92.1671 ± 0.0015°
γ	90°
Cell volume	1106.9 ± 0.17 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	1503968.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503968.cif
39225	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503968 via cif-deposit CGI script.	1503968.cif