Crystallography Open Database

Information card for entry 4131300

Preview

Coordinates	4131300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O S
Calculated formula	C16 H18 O S
SMILES	S(=O)(c1ccccc1)c1ccc(cc1)C(C)(C)C
Title of publication	Palladium-Catalyzed Enantioselective Arylation of Aryl Sulfenate Anions: A Combined Experimental and Computational Study.
Authors of publication	Jia, Tiezheng; Zhang, Mengnan; McCollom, Samuel P.; Bellomo, Ana; Montel, Sonia; Mao, Jianyou; Dreher, Spencer D.; Welch, Christopher J.; Regalado, Erik L.; Williamson, R. Thomas; Manor, Brian C.; Tomson, Neil C.; Walsh, Patrick J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	24
Pages of publication	8337 - 8345
a	5.7924 ± 0.0003 Å
b	8.1095 ± 0.0003 Å
c	29.6243 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1391.56 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0267
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288221 (current)	2023-12-12	cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9841. This change affected only the misspelt variants of the '_exptl_crystal_colour' data name.	4131300.cif
241533	2019-11-25	cif/ Adding structures of 4131300 via cif-deposit CGI script.	4131300.cif