Crystallography Open Database

Information card for entry 1516812

Preview

Coordinates	1516812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2 O3
Calculated formula	C18 H16 N2 O3
SMILES	O=C1N(N(C(=C1C)C)C(=O)Oc1ccccc1)c1ccccc1
Title of publication	Catalyst selective and regiodivergent O- to C- or N-carboxyl transfer of pyrazolyl carbonates: synthetic and computational studies
Authors of publication	Gould, Eoin; Walden, Daniel M.; Kasten, Kevin; Johnston, Ryne C.; Wu, Jiufeng; Slawin, Alexandra M. Z.; Mustard, Thomas J. L.; Johnston, Brittany; Davies, Tony; Ha-Yeon Cheong, Paul; Smith, Andrew D.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	9
Pages of publication	3651
a	27.454 ± 0.009 Å
b	32.678 ± 0.011 Å
c	6.833 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6130 ± 4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1516812.cif
121564	2014-08-08	cif/ Updating files of 1516812, 1516813, 1516814, 1516815 Original log message: Adding full bibliography for 1516812--1516815.cif.	1516812.cif
118973	2014-07-04	cif/ Adding structures of 1516812, 1516813, 1516814, 1516815 via cif-deposit CGI script.	1516812.cif