Crystallography Open Database

Information card for entry 1516814

Preview

Coordinates	1516814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2 O3
Calculated formula	C18 H16 N2 O3
SMILES	O(c1n(nc(c1C)c1ccccc1)C)C(=O)Oc1ccccc1
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	28.94 ± 0.009 Å
b	5.9109 ± 0.0015 Å
c	9.179 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1570.2 ± 0.8 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71075 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.	1516814.cif
121564	2014-08-08	cif/ Updating files of 1516812, 1516813, 1516814, 1516815 Original log message: Adding full bibliography for 1516812--1516815.cif.	1516814.cif
118973	2014-07-04	cif/ Adding structures of 1516812, 1516813, 1516814, 1516815 via cif-deposit CGI script.	1516814.cif