Crystallography Open Database

Information card for entry 7158022

Preview

Coordinates	7158022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O2 S
Calculated formula	C19 H20 N2 O2 S
SMILES	c1ccccc1CN1C[C@H]2C[C@H]2C\1=N/S(=O)(=O)c1ccc(cc1)C.c1ccccc1CN1C[C@@H]2C[C@@H]2C\1=N/S(=O)(=O)c1ccc(cc1)C
Title of publication	Reversal of polarity by catalytic SET oxidation: synthesis of azabicyclo[<i>m</i>.<i>n</i>.0]alkanes <i>via</i> chemoselective reduction of amidines.
Authors of publication	Devarahosahalli Veeranna, Kirana; Kanti Das, Kanak; Baskaran, Sundarababu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	18
Pages of publication	4054 - 4059
a	10.5135 ± 0.0009 Å
b	19.334 ± 0.0017 Å
c	9.35 ± 0.0008 Å
α	90°
β	114.646 ± 0.003°
γ	90°
Cell volume	1727.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
266168 (current)	2021-06-05	cif/ Updating files of 7158020, 7158021, 7158022, 7158023, 7158024 Original log message: Adding full bibliography for 7158020--7158024.cif.	7158022.cif
264236	2021-04-16	cif/ Adding structures of 7158020, 7158021, 7158022, 7158023, 7158024 via cif-deposit CGI script.	7158022.cif