Crystallography Open Database

Information card for entry 7232870

Preview

Coordinates	7232870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H23 F3 O2 Se2
Calculated formula	C29 H23 F3 O2 Se2
Title of publication	Metal-free visible-light induced cyclization/substitution cascade reaction of alkyne-tethered cyclohexadienones and diselenides: access to 5-hydroxy-3-selenyl-4a,8a-dihydro-2H-chromen-6(5H)-ones
Authors of publication	Ma, Xian-Li; Wang, Qian; Feng, Xi-Yuan; Mo, Zu-Yu; Pan, Ying-Ming; Chen, Yan-Yan; Xin, Mao; Xu, Yan-Li
Journal of publication	Green Chemistry
Year of publication	2019
Journal volume	21
Journal issue	13
Pages of publication	3547
a	14.2456 ± 0.0008 Å
b	11.4003 ± 0.0006 Å
c	15.7834 ± 0.0009 Å
α	90°
β	104.488 ± 0.006°
γ	90°
Cell volume	2481.8 ± 0.2 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
224616 (current)	2019-11-08	cif/ Updating files of 7232870, 7232871 Original log message: Adding full bibliography for 7232870--7232871.cif.	7232870.cif
215727	2019-06-06	cif/ Adding structures of 7232870, 7232871 via cif-deposit CGI script.	7232870.cif