Crystallography Open Database

Information card for entry 4029780

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Structure parameters

Formula	C26 H20 O8
Calculated formula	C26 H20 O8
Title of publication	Formation of macrocyclic lactones in the Paternò-Büchi dimerization reaction.
Authors of publication	Arimura, Junya; Mizuta, Tsutomu; Hiraga, Yoshikazu; Abe, Manabu
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2011
Journal volume	7
Pages of publication	265 - 269
a	9.2883 ± 0.0009 Å
b	11.2794 ± 0.0011 Å
c	11.673 ± 0.0012 Å
α	62.356 ± 0.001°
β	89.008 ± 0.001°
γ	89.893 ± 0.001°
Cell volume	1083.15 ± 0.19 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0389
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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.	4029780.cif
178476	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 4/02/97.	4029780.cif
120300	2014-07-14	cif/ Adding structures of 4029780 via cif-deposit CGI script.	4029780.cif