Crystallography Open Database

Information card for entry 7158023

Preview

Coordinates	7158023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 N2 O4 S
Calculated formula	C23 H24 N2 O4 S
SMILES	[C@H]12CC[C@H]3[C@@](C(=N\S(=O)(=O)c4ccc(cc4)C)/N2Cc2ccccc2)([C@@H]13)C(=O)OC.[C@@H]12CC[C@@H]3[C@](C(=N\S(=O)(=O)c4ccc(cc4)C)/N2Cc2ccccc2)([C@H]13)C(=O)OC
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	10.7975 ± 0.0004 Å
b	15.5298 ± 0.0005 Å
c	13.53 ± 0.0005 Å
α	90°
β	111.241 ± 0.0013°
γ	90°
Cell volume	2114.62 ± 0.13 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	7158023.cif
264236	2021-04-16	cif/ Adding structures of 7158020, 7158021, 7158022, 7158023, 7158024 via cif-deposit CGI script.	7158023.cif