Crystallography Open Database

Information card for entry 4027386

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Structure parameters

Formula	C31 H22 O2
Calculated formula	C31 H22 O2
SMILES	c1(c(c(c(/C=C/c2ccccc2)o1)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
Title of publication	Brønsted Acid-Catalyzed Cycloisomerization of But-2-yne-1,4-diols with or without 1,3-Dicarbonyl Compounds to Tri- and Tetrasubstituted Furans
Authors of publication	Srinivasa Reddy Mothe; Sherman Jun Liang Lauw; Prasath Kothandaraman; Philip Wai Hong Chan
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6937 - 6947
a	8.9009 ± 0.0008 Å
b	17.725 ± 0.0017 Å
c	28.318 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4467.7 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1487
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1623
Weighted residual factors for all reflections included in the refinement	0.198
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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.	4027386.cif
178452	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 4/02/73.	4027386.cif
81468	2013-04-15	cif/ Adding structures of 4027386 via cif-deposit CGI script.	4027386.cif