Crystallography Open Database

Information card for entry 4026720

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Structure parameters

Formula	C19 H18 O4
Calculated formula	C19 H18 O4
SMILES	o1c(=O)c2CC(=C3CCCCC3c2c2ccccc12)C(=O)OC
Title of publication	Synthesis of 6H-Dibenzo[b,d]pyran-6-ones Using the Inverse Electron Demand Diels-Alder Reaction
Authors of publication	Ian R. Pottie; Penchal Reddy Nandaluru; Wendy L. Benoit; David O. Miller; Louise N. Dawe; Graham J. Bodwell
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9015 - 9030
a	9.7718 ± 0.0016 Å
b	8.006 ± 0.0009 Å
c	20.49 ± 0.0018 Å
α	90°
β	108.09 ± 0.008°
γ	90°
Cell volume	1523.8 ± 0.3 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4026720.cif
178446	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 4/02/67.	4026720.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026720.cif
40795	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026720 via cif-deposit CGI script.	4026720.cif