Crystallography Open Database

Information card for entry 2022801

2022800 << 2022801 >> 2022802

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Structure parameters

Chemical name	(<i>R</i>,<i>R</i>)-4-Bromo-2-{4-[4-bromo-1-(4-toluenesulfonyl)-1<i>H</i>-pyrrol-2-yl]-1,3-dinitrobutan-2-yl}-1-(4-toluenesulfonyl)-1<i>H</i>-pyrrole
Formula	C26 H24 Br2 N4 O8 S2
Calculated formula	C26 H24 Br2 N4 O8 S2
Title of publication	Structure of (R,R)-4-bromo-2-{4-[4-bromo-1-(4-toluenesulfonyl)-1H-pyrrol-2-yl]-1,3-dinitrobutan-2-yl}-1-(4-toluenesulfonyl)-1H-pyrrole, another ostensible by-product in the synthesis of geminal-dimethyl hydrodipyrrins
Authors of publication	Sample, Harry C.; Twamley, Brendan; Senge, Mathias O.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	7
a	13.9764 ± 0.0007 Å
b	17.8228 ± 0.0009 Å
c	23.059 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5744 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
284701 (current)	2023-06-29	cif/ hkl/ Adding structures of 2022801 via cif-deposit CGI script.	2022801.cif 2022801.hkl