Crystallography Open Database

Information card for entry 4030583

Preview

Coordinates	4030583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N2 O2
Calculated formula	C11 H12 N2 O2
SMILES	c1ccccc1N1C(=O)C(C(=N1)C)(C)O
Title of publication	"Catch-and-Release" of HNO with Pyrazolones.
Authors of publication	Guthrie, Daryl A.; Ho, Anthony; Takahashi, Cyrus G.; Collins, Anthony; Morris, Matthew; Toscano, John P.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	3
Pages of publication	1338 - 1348
a	6.9967 ± 0.0003 Å
b	8.5345 ± 0.0005 Å
c	9.7334 ± 0.0006 Å
α	110.752 ± 0.005°
β	94.833 ± 0.004°
γ	106.902 ± 0.005°
Cell volume	508.51 ± 0.06 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
178484 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05.	4030583.cif
132942	2015-03-04	cif/ Updating files of 4030583 Original log message: Adding full bibliography for 4030583.cif.	4030583.cif
130753	2015-02-04	cif/ Adding structures of 4030583 via cif-deposit CGI script.	4030583.cif