Crystallography Open Database

Information card for entry 4027224

Preview

Coordinates	4027224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H48 O10
Calculated formula	C75 H48 O10
Title of publication	Synthesis of Isocoumarin Derivatives via the Copper-Catalyzed Tandem Sequential Cyclization of 2- Halo-N-phenyl Benzamides and Acyclic 1,3-Diketones
Authors of publication	Veerababurao Kavala; Cheng-Chuan Wang; Deepak Kumar Barange; Chun-Wei Kuo; Po-Min Lei; Ching-Fa Yao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5022 - 5029
a	7.5014 ± 0.0003 Å
b	11.778 ± 0.0005 Å
c	16.6978 ± 0.0006 Å
α	109.783 ± 0.002°
β	96.555 ± 0.002°
γ	95.722 ± 0.002°
Cell volume	1363.95 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0847
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	1.246
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
178451 (current)	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 4/02/72.	4027224.cif
81296	2013-04-15	cif/ Adding structures of 4027224 via cif-deposit CGI script.	4027224.cif