Crystallography Open Database

Information card for entry 4027519

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Structure parameters

Formula	C13 H12 O2
Calculated formula	C13 H12 O2
SMILES	C1(=O)CCCc2c1c1c(ccc(C)c1)o2
Title of publication	Cu-Catalyzed Reaction of 1,2-Dihalobenzenes with 1,3-Cyclohexanediones for the Synthesis of 3,4-Dihydrodibenzo[b,d]furan-1(2H)-ones
Authors of publication	Nayyef Aljaar; Chandi C. Malakar; Jürgen Conrad; Sabine Strobel; Thomas Schleid; Uwe Beifuss
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7793 - 7803
a	11.0264 ± 0.0003 Å
b	12.8797 ± 0.0003 Å
c	14.4734 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2055.46 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0803
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.156
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027519.cif
201982	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.	4027519.cif
178454	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 4/02/75.	4027519.cif
81601	2013-04-15	cif/ Adding structures of 4027519 via cif-deposit CGI script.	4027519.cif