Crystallography Open Database

Information card for entry 7128120

Preview

Coordinates	7128120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 N O S
Calculated formula	C29 H21 N O S
SMILES	c1cccc2c1C1c(=C2c2ccccc2)c2c(cccc2)S(C)(=NC=1c1ccccc1)=O
Title of publication	Pd-Catalyzed double carbopalladation/<i>syn</i>-insertion cascade reactions toward medium-size sulfoximine heterocycles.
Authors of publication	Dai, Longji; Yuan, Jianjun; Wu, Cui; Chen, Zhiyuan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	35
Pages of publication	4271 - 4274
a	11.6422 ± 0.0005 Å
b	10.9274 ± 0.0006 Å
c	35.29 ± 0.002 Å
α	90°
β	94.919 ± 0.005°
γ	90°
Cell volume	4473 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7128120.cif
264882	2021-05-05	cif/ Updating files of 7128120 Original log message: Adding full bibliography for 7128120.cif.	7128120.cif
263502	2021-04-01	cif/ Adding structures of 7128120 via cif-deposit CGI script.	7128120.cif