Crystallography Open Database

Information card for entry 7160523

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Coordinates	7160523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H49 Br2 N5 O10
Calculated formula	C42 H49 Br2 N5 O10
Title of publication	Construction of a 1,2-diazetidine core based on a multicomponent reaction of <i>N</i>,<i>N</i>'-(2,3-dimethylbutane-2,3-diyl)bis(hydroxylamine), arylglyoxals, and Meldrum's acid.
Authors of publication	Bakuleva, Nadezhda A.; Lichitskii, Boris V.; Komogortsev, Andrey N.; Tretyakov, Evgeny V.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
a	12.74413 ± 0.00006 Å
b	8.52595 ± 0.00005 Å
c	38.0051 ± 0.0002 Å
α	90°
β	90.3633 ± 0.0005°
γ	90°
Cell volume	4129.39 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0638
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299469 (current)	2025-05-01	cif/ Adding structures of 7160523 via cif-deposit CGI script.	7160523.cif