Crystallography Open Database

Information card for entry 7155105

Preview

Coordinates	7155105.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R,E)-2-(1-oxo-1-phenylpropan-2-ylidene)-4-phenyl-1,10b-dihydro-2H,5H-pyrano[3,4-c]chromen-5-one
Formula	C27 H20 O4
Calculated formula	C27 H20 O4
SMILES	O1c2ccccc2[C@@H]2C(=C(OC(=C(\C(=O)c3ccccc3)C)\C2)c2ccccc2)C1=O
Title of publication	Highly enantioselective synthesis of dihydrocoumarin-fused dihydropyrans via the phosphine-catalyzed [4 + 2] annulation of allenones with 3-aroylcoumarins.
Authors of publication	Han, Xiaoyu; Ni, Huanzhen; Chan, Wai-Lun; Gai, Xikun; Wang, Yongjiang; Lu, Yixin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	22
Pages of publication	5059 - 5064
a	10.0372 ± 0.0004 Å
b	13.0997 ± 0.0005 Å
c	15.0079 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1973.3 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
183750 (current)	2016-06-18	cif/ Updating files of 7155105 Original log message: Adding full bibliography for 7155105.cif.	7155105.cif
182833	2016-05-07	cif/ Adding structures of 7155105 via cif-deposit CGI script.	7155105.cif