Crystallography Open Database

Information card for entry 4027790

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Structure parameters

Formula	C31 H24 O
Calculated formula	C31 H24 O
SMILES	O1C(C2=C(c3ccc(c4ccccc4)cc3)c3ccccc3C2=C1c1ccccc1)(C)C
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	9.5857 ± 0.0006 Å
b	10.227 ± 0.0006 Å
c	12.6649 ± 0.001 Å
α	71.274 ± 0.006°
β	74.494 ± 0.006°
γ	88.393 ± 0.005°
Cell volume	1130.78 ± 0.14 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	0.0717
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027790.cif
178456	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.	4027790.cif
81876	2013-04-17	cif/ Adding structures of 4027790 via cif-deposit CGI script.	4027790.cif