Crystallography Open Database

Information card for entry 7157955

Preview

Coordinates	7157955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N3 O2
Calculated formula	C27 H27 N3 O2
SMILES	O(C)c1ccc(cc1)/C=C/C(N=C(c1ccccc1)c1ccccc1)=N/N1CCOCC1
Title of publication	5-(Diarylimino)- and 5-(sulfoximido)dibenzothiophenium triflates: syntheses and applications as electrophilic aminating reagents.
Authors of publication	Li, Zhen; Vijaykumar, Gonela; Li, Xiangdong; Golz, Christopher; Alcarazo, Manuel
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	13
Pages of publication	2941 - 2948
a	10.1835 ± 0.0013 Å
b	10.1873 ± 0.0012 Å
c	12.0324 ± 0.0013 Å
α	73.061 ± 0.004°
β	85.268 ± 0.005°
γ	71.102 ± 0.004°
Cell volume	1129.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
264946 (current)	2021-05-05	cif/ Updating files of 7157951, 7157952, 7157953, 7157954, 7157955, 7157956, 7157957, 7157958, 7157959, 7157960, 7157961, 7157962, 7157963, 7157964, 7157965, 7157966, 7157967, 7157968 Original log message: Adding full bibliography for 7157951--7157968.cif.	7157955.cif
263076	2021-03-17	cif/ Adding structures of 7157951, 7157952, 7157953, 7157954, 7157955, 7157956, 7157957, 7157958, 7157959, 7157960, 7157961, 7157962, 7157963, 7157964, 7157965, 7157966, 7157967, 7157968 via cif-deposit CGI script.	7157955.cif