Crystallography Open Database

Information card for entry 1513127

Preview

Coordinates	1513127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 O2
Calculated formula	C17 H16 O2
SMILES	Oc1ccccc1C1OCC(=C1)c1ccc(cc1)C
Title of publication	One-Pot Synthesis of Functionalized 2,5-Dihydrofurans via an Amine-Promoted Petasis Borono‒Mannich Reaction
Authors of publication	Cui, Chun-Xiao; Li, Hui; Yang, Xian-Jin; Yang, Jun; Li, Xiao-Qiang
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	5944
a	5.3111 ± 0.0007 Å
b	11.4886 ± 0.0016 Å
c	11.49 ± 0.0017 Å
α	104.545 ± 0.004°
β	103.338 ± 0.002°
γ	93.62 ± 0.003°
Cell volume	654.83 ± 0.16 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	0.0575
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1513127.cif
91714	2013-12-13	cif/ Adding structures of 1513127 via cif-deposit CGI script.	1513127.cif