Crystallography Open Database

Information card for entry 1502499

Preview

Coordinates	1502499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 O4
Calculated formula	C18 H20 O4
SMILES	O(C)C(=O)c1ccc(cc1)C1=C(OC2(CCCCC2)C1=O)C
Title of publication	Carbon dioxide triggered and copper-catalyzed domino reaction: efficient construction of highly substituted 3(2H)-furanones from nitriles and propargylic alcohols.
Authors of publication	Qi, Chaorong; Jiang, Huanfeng; Huang, Liangbin; Yuan, Gaoqing; Ren, Yanwei
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	20
Pages of publication	5520 - 5523
a	6.7081 ± 0.0013 Å
b	11.086 ± 0.002 Å
c	11.437 ± 0.002 Å
α	71.59 ± 0.03°
β	75.66 ± 0.03°
γ	81.7 ± 0.03°
Cell volume	779.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.11
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1631
Weighted residual factors for all reflections included in the refinement	0.2609
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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.	1502499.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502499.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502499.cif
35793	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502499 via cif-deposit CGI script.	1502499.cif