Crystallography Open Database

Information card for entry 1555182

Preview

Coordinates	1555182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 O5
Calculated formula	C25 H18 O5
SMILES	O1c2c([C@H](c3ccc(OC)cc3)[C@@]31C(=O)c1c(cc(cc1)C)C3)cc1OCOc1c2
Title of publication	Asymmetric synthesis of spiro-structural 2,3-dihydrobenzofurans via the bifunctional phosphonium salt-promoted [4 + 1] cyclization of ortho-quinone methides with α-bromoketones
Authors of publication	Zhang, Song; Yu, Xiaojun; Pan, Jianke; Jiang, Chunhui; Zhang, Hongsu; Wang, Tianli
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	22
Pages of publication	3799
a	11.6007 ± 0.0008 Å
b	5.7368 ± 0.0005 Å
c	15.0074 ± 0.001 Å
α	90°
β	101.62 ± 0.007°
γ	90°
Cell volume	978.29 ± 0.13 Å³
Cell temperature	293.8 ± 0.4 K
Ambient diffraction temperature	293.8 ± 0.4 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238373 (current)	2019-11-24	cif/ Adding structures of 1555182 via cif-deposit CGI script.	1555182.cif