Crystallography Open Database

Information card for entry 4027388

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Structure parameters

Formula	C35 H30 O2
Calculated formula	C35 H30 O2
SMILES	C(c1c(c(c(c2ccccc2)o1)C(=O)c1ccccc1)/C=C(/c1ccccc1)c1ccccc1)(C)(C)C
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	27.0519 ± 0.0005 Å
b	14.3057 ± 0.0003 Å
c	18.1255 ± 0.0006 Å
α	90°
β	131.33 ± 0.001°
γ	90°
Cell volume	5267.3 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	4027388.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.	4027388.cif
81470	2013-04-15	cif/ Adding structures of 4027388 via cif-deposit CGI script.	4027388.cif