Crystallography Open Database

Information card for entry 1551782

Preview

Coordinates	1551782.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(4-fluorophenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c] chromen-5(2H)-one
Formula	C19 H15 F O4
Calculated formula	C19 H15 F O4
SMILES	o1c(=O)c2c(O[C@@](O)(C[C@@H]2c2ccc(F)cc2)C)c2ccccc12.o1c(=O)c2c(O[C@](O)(C[C@H]2c2ccc(F)cc2)C)c2ccccc12
Title of publication	Crystal Structure of (4-(4-Fluorophenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5(2H)-one
Authors of publication	PENKOVA, Anita; RETAILLEAU, Pascal; MANOLOV, Ilia
Journal of publication	X-ray Structure Analysis Online
Year of publication	2009
Journal volume	25
Pages of publication	89
a	25.057 ± 0.003 Å
b	42.713 ± 0.005 Å
c	5.792 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6198.9 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216394 (current)	2019-06-20	cif/ Adding structures of 1551782 via cif-deposit CGI script.	1551782.cif