Crystallography Open Database

Information card for entry 7159108

Preview

Coordinates	7159108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H36 Cl6 F2 O6 S2
Calculated formula	C46 H36 Cl6 F2 O6 S2
SMILES	S(=O)(=O)(/C1=C(/OCc2ccccc2CO/C(=C(/S(=O)(=O)c2ccc(F)cc2)Cc2c(C1)cccc2)c1ccccc1)c1ccccc1)c1ccc(F)cc1.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Tandem <i>C</i>- and <i>O</i>-alkylative annulation of β-ketosulfones with 1,2-bisbromomethyl arenes: one-pot construction of sulfonyl indanes and dioxadibenzofused macrocycles.
Authors of publication	Hsueh, Nai-Chen; Chen, Kuan-Ting; Chang, Meng-Yang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	7
Pages of publication	1487 - 1500
a	10.3517 ± 0.0001 Å
b	14.6496 ± 0.0002 Å
c	16.2001 ± 0.0003 Å
α	85.358 ± 0.001°
β	75.291 ± 0.001°
γ	69.754 ± 0.001°
Cell volume	2229.33 ± 0.06 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
281589 (current)	2023-03-04	cif/ Updating files of 7159105, 7159106, 7159107, 7159108, 7159109, 7159110, 7159111, 7159112, 7159113, 7159114 Original log message: Adding full bibliography for 7159105--7159114.cif.	7159108.cif
280484	2023-01-21	cif/ Adding structures of 7159105, 7159106, 7159107, 7159108, 7159109, 7159110, 7159111, 7159112, 7159113, 7159114 via cif-deposit CGI script.	7159108.cif