Crystallography Open Database

Information card for entry 4027789

Preview

Coordinates	4027789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 I O2
Calculated formula	C22 H21 I O2
SMILES	Ic1ccccc1C1=C2C(=C(OC2(C)C)C(O)(C)C)C2=CCC=C[C@@H]12
Title of publication	Synthesis of Indeno[1,2-c]furans via a Pd-Catalyzed Bicyclization of 2-Alkynyliodobenzene and Propargylic Alcohol
Authors of publication	Jisong Jin; Yan Luo; Chao Zhou; Xiaopeng Chen; Qiaodong Wen; Ping Lu; Yanguang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11368 - 11371
a	10.1646 ± 0.0006 Å
b	8.383 ± 0.0007 Å
c	11.7462 ± 0.0007 Å
α	90°
β	99.691 ± 0.006°
γ	90°
Cell volume	986.61 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178456 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027789.cif
81875	2013-04-17	cif/ Adding structures of 4027789 via cif-deposit CGI script.	4027789.cif