Crystallography Open Database

Information card for entry 1517489

Preview

Coordinates	1517489.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3,3a,4-Tetrahydrofuro[3,2-c]isoquinolin-5(9bH)-one
Formula	C11 H11 N O2
Calculated formula	C11 H11 N O2
SMILES	O=C1N[C@@H]2[C@@H](OCC2)c2c1cccc2.O=C1N[C@H]2[C@H](OCC2)c2c1cccc2
Title of publication	Rhodium(III)-Catalyzed C-H Activation/Annulation with Vinyl Esters as an Acetylene Equivalent.
Authors of publication	Webb, Nicola J.; Marsden, Stephen P.; Raw, Steven A.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	4718 - 4721
a	7.2675 ± 0.0004 Å
b	12.9319 ± 0.0006 Å
c	9.6419 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	906.17 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.7107 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.	1517489.cif
124896	2014-10-06	cif/ Updating files of 1517489, 1517490 Original log message: Adding full bibliography for 1517489--1517490.cif.	1517489.cif
122693	2014-08-31	cif/ Adding structures of 1517489, 1517490 via cif-deposit CGI script.	1517489.cif