Crystallography Open Database

Information card for entry 2244114

Preview

Coordinates	2244114.cif
Structure factors	2244114.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>rac</i>-2-[7-Methyl-4-(4-methylphenyl)-4-(phenylimino)-6,6-bis(propan-2-yl)-3-oxa-4λ^6^-thia-5-aza-6-silaoct-4-en-1-yl]-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione
Formula	C32 H41 N3 O3 S Si
Calculated formula	C32 H41 N3 O3 S Si
SMILES	S(OCCN1C(=O)c2c(C1=O)cccc2)(=Nc1ccccc1)(=N[Si](C(C)C)(C(C)C)C(C)C)c1ccc(cc1)C
Title of publication	Synthesis and crystal structure of <i>rac</i>-2-(1,3-dioxoisoindolin-2-yl)ethyl 4-methyl-<i>N</i>-phenyl-<i>N</i>'-(triisopropylsilyl)benzenesulfondiimidoate: the first member of a new substance class
Authors of publication	Friedrich, Erik; Heinrich, Timo; Rosenberger, Lara; Krier, Mireille; Marek, Stephanie; Reggelin, Michael
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	7
a	8.6752 ± 0.0002 Å
b	8.8765 ± 0.0002 Å
c	20.2299 ± 0.0006 Å
α	78.107 ± 0.002°
β	87.922 ± 0.002°
γ	89.512 ± 0.002°
Cell volume	1523.37 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0518
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
275970 (current)	2022-06-11	cif/ hkl/ Adding structures of 2244114 via cif-deposit CGI script.	2244114.cif 2244114.hkl