Crystallography Open Database

Information card for entry 7159112

Preview

Coordinates	7159112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 O4 S
Calculated formula	C23 H22 O4 S
SMILES	S(=O)(=O)(C(C(=O)c1ccccc1)Cc1ccccc1CO)c1ccc(cc1)C
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	16.1182 ± 0.0003 Å
b	11.9825 ± 0.0002 Å
c	20.408 ± 0.0004 Å
α	90°
β	105.952 ± 0.002°
γ	90°
Cell volume	3789.75 ± 0.13 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	7159112.cif
280484	2023-01-21	cif/ Adding structures of 7159105, 7159106, 7159107, 7159108, 7159109, 7159110, 7159111, 7159112, 7159113, 7159114 via cif-deposit CGI script.	7159112.cif