Crystallography Open Database

Information card for entry 1515950

Preview

Coordinates	1515950.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(4R,6S)-4,6-dimethyl-4,6-diphenyl-3,4,6,7- tetrahydropyrano(4,3-g)isochromene-1,9-dione
Chemical name	(4R,6S)-4,6-dimethyl-4,6-diphenyl-3,4,6,7- tetrahydropyrano[4,3-g]isochromene-1,9-dione
Formula	C26 H22 O4
Calculated formula	C26 H22 O4
SMILES	O=C1OC[C@@](c2cc3[C@@](COC(=O)c3cc12)(c1ccccc1)C)(c1ccccc1)C
Title of publication	Photo-multicomponent reactions leading to the construction of isocoumarins and large ring lactone precursors
Authors of publication	Lu, Zhi-Feng; Yue, Jia-Jun; Zhu, Ye; Hu, Hong-Wen; Xu, Jian-Hua
Journal of publication	Photochemical & Photobiological Sciences
Year of publication	2009
Journal volume	8
Journal issue	2
Pages of publication	217
a	12.751 ± 0.003 Å
b	7.873 ± 0.0016 Å
c	20.264 ± 0.004 Å
α	90°
β	103.84 ± 0.03°
γ	90°
Cell volume	1975.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1073
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515950.cif
112677	2014-05-03	cif/ Adding structures of 1515950 via cif-deposit CGI script.	1515950.cif