Crystallography Open Database

Information card for entry 1566146

Preview

Coordinates	1566146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H15 B O3
Calculated formula	C11 H15 B O3
SMILES	OB(O)c1c(ccc(c1)C(C)(C)C)C=O
Title of publication	1,8,10-Trisubstituted anthracenyl hydrocarbons: Towards versatile scaffolds for multiple-H-bonded recognition arrays
Authors of publication	Forensi, Silvia; Stopin, Antoine; de Leo, Federica; Wouters, Johan; Bonifazi, Davide
Journal of publication	Tetrahedron
Year of publication	2020
Journal volume	76
Journal issue	51
Pages of publication	131299
a	6.9873 ± 0.0004 Å
b	7.9428 ± 0.0004 Å
c	11.0964 ± 0.0006 Å
α	93.205 ± 0.004°
β	94.213 ± 0.004°
γ	109.868 ± 0.005°
Cell volume	575.46 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1586
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
272250 (current)	2022-01-26	cif/ Adding structures of 1566137, 1566138, 1566139, 1566140, 1566141, 1566142, 1566143, 1566144, 1566145, 1566146 via cif-deposit CGI script.	1566146.cif