Crystallography Open Database

Information card for entry 7158020

Preview

Coordinates	7158020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H52 N4 O8 S2
Calculated formula	C48 H52 N4 O8 S2
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	20.7942 ± 0.0007 Å
b	11.5133 ± 0.0003 Å
c	21.0097 ± 0.0007 Å
α	90°
β	117.4 ± 0.0011°
γ	90°
Cell volume	4465.6 ± 0.2 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	0.0984
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1677
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
266168 (current)	2021-06-05	cif/ Updating files of 7158020, 7158021, 7158022, 7158023, 7158024 Original log message: Adding full bibliography for 7158020--7158024.cif.	7158020.cif
264236	2021-04-16	cif/ Adding structures of 7158020, 7158021, 7158022, 7158023, 7158024 via cif-deposit CGI script.	7158020.cif