Crystallography Open Database

Information card for entry 1562166

Preview

Coordinates	1562166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 O2 S
Calculated formula	C16 H14 O2 S
SMILES	c1ccccc1S(=O)(=O)C12CC1(C2)c1ccccc1
Title of publication	Synthesis of 1,3-disubstituted bicyclo[1.1.0]butanes <i>via</i> directed bridgehead functionalization.
Authors of publication	McNamee, Ryan E.; Haugland, Marius M.; Nugent, Jeremy; Chan, Rachel; Christensen, Kirsten E.; Anderson, Edward A.
Journal of publication	Chemical science
Year of publication	2021
Journal volume	12
Journal issue	21
Pages of publication	7480 - 7485
a	6.256 ± 0.0003 Å
b	7.6732 ± 0.0003 Å
c	28.1296 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1350.32 ± 0.09 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for all reflections	0.0947
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.0021
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
268622 (current)	2021-09-06	cif/ Updating files of 1562166, 1562167, 1562168, 1562169, 1562170 Original log message: Adding full bibliography for 1562166--1562170.cif.	1562166.cif
264601	2021-04-28	cif/ Adding structures of 1562166, 1562167, 1562168, 1562169, 1562170 via cif-deposit CGI script.	1562166.cif