Expansion of box in tabularx

Question

documentclass[a4paper,11pt]{article}
usepackage[margin=3cm]{geometry}
usepackage[utf8]{inputenc} 
usepackage[T1]{fontenc}
usepackage{booktabs} % for well-spaced horizontal lines
usepackage{tabularx} % for 'tabularx' environment
usepackage{ragged2e} % for Centering and RaggedRight macros
renewcommand{tabularxcolumn}[1]{m{#1}}
newcolumntype{C}{>{Centering}X}
newcolumntype{P}[1]{>{RaggedRighthspace{0pt}}m{#1}}

usepackage{siunitx} %  comprehensive (SI) units package

begin{document}

begin{table}[ht]
small % is it necessary?
newlengthcolwidth 
settowidthcolwidth{plates (USP)} % set width of 1st col.

begin{tabularx}{textwidth}{@{} P{colwidth} *{6}{C} @{}}
    toprule
    Key figures
    & multicolumn{3}{c}{Toluene} 
    & multicolumn{3}{c}{Nicotinamide}

cmidrule(lr){2-4} cmidrule(lr){5-7} 
    & 1st run  & 2nd run  & $overline{x}~pm~c_{overline{x}}$ 
    & 1st run  & 2nd run & $overline{x}~pm~c_{overline{x}}$

midrule
Capacity factor
    & $num{1.78e-3}$ & $num{5.35e-3}$ & $num{3e-3} pm num{2.3e-2}$ & $num{7.08e-1}$ & $num{7.01e-1}$ & $num{7.0e-1} pm num{4e-2}$ 
    bottomrule
    [0.5mm]
     multicolumn{7}{l}{small 1st run: 28.09.2020; 2nd run: 01.10.2020;  $overline{x}$: average;  $c_{overline{x}}$: $95%$ confidence interval }
    end{tabularx}
    caption{Computed Descriptors}
    label{tab:descriptors}
end{table}
end{document}

end{document}

Mico · Accepted Answer

I would reorganize several aspects of the tabularx material. They are, in no particular order:

Give the table a more open and inviting "look" by omitting all vertical lines and by using fewer, but well-spaced, horizontal lines.

Center the material in the 6 data columns

Permit hyphenation in the first column, even in the first word of each cell

Center the cell contents vertically via a suitable redefinition of tabularxcolumn

Drop the bolding -- unless you want to be perceived as liking to shout at your readers... -- and, instead, provide more visual structure in the header part of the table with the use of judiciously-placed cmidrule directives.

documentclass[a4paper,11pt]{article}
usepackage[margin=3cm]{geometry}
usepackage[utf8]{inputenc} 
usepackage[T1]{fontenc}
usepackage{booktabs} % for well-spaced horizontal lines
usepackage{tabularx} % for 'tabularx' environment
usepackage{ragged2e} % for Centering and RaggedRight macros
renewcommand{tabularxcolumn}[1]{m{#1}}
newcolumntype{C}{>{Centering}X}
newcolumntype{P}[1]{>{RaggedRighthspace{0pt}}m{#1}}

begin{document}
begin{table}[ht]
small % is it necessary?
newlengthcolwidth 
settowidthcolwidth{plates (USP)} % set width of 1st col.

begin{tabularx}{textwidth}{@{} P{colwidth} *{6}{C} @{}}
    toprule
    Key figures
    & multicolumn{2}{c}{Toluene} 
    & multicolumn{2}{c}{Nicotinamide}
    & multicolumn{2}{c@{}}{Adenine} 
    cmidrule(lr){2-3} cmidrule(lr){4-5} cmidrule(l){6-7}
    & 1st run 28.09.2020 & 2nd run 01.10.2020 
    & 1st run 28.09.2020 & 2nd run 01.10.2020 
    & 1st run 28.09.2020 & 2nd run 01.10.2020 
    midrule
    Retention time & 1&2&3&4&5&6
    Peak area  & 1&2&3&4&5&6
    Theoretical plates (USP) & 1&2&3&4&5&6
    Asymmetry & 1&2&3&4&5&6 
    Resolution & 1&2&3&4&5&6
    bottomrule
    end{tabularx}
    caption{Computed Descriptors}
    label{tab:descriptors}
end{table}
end{document}

Zarko · Answer

Like this?

documentclass[a4paper, 11pt]{article}
usepackage[margin=3cm]{geometry}
usepackage{pdfpages} % inclusion of external multi-page PDF documents
usepackage{tabularx} % Tabulars with adjustable-width columns
newcolumntype{Y}{>{smallraggedrightarraybackslash}X}

begin{document}

begin{table}[ht]
    begin{tabularx}{textwidth}{|Y||Y|Y|Y|Y|Y|Y|}
        hline
textbf{Key figures} 
    &   multicolumn{2}{c|}{textbf{Toluene}}
            &   multicolumn{2}{c|}{textbf{Nicotinamide}}  
                    &   multicolumn{2}{c|}{textbf{Adenine}}
        hline
        hline
textbf{Retention time} 
    & 1 & 2 & 3 & 4 & 5 & 6
        hline
    end{tabularx}
    caption{Computed Descriptors}
end{table}

end{document}

However, I would write your table as follows (considering added information in edited question):
documentclass[a4paper, 11pt]{article}
usepackage[margin=3cm]{geometry}
usepackage{booktabs, makecell, tabularx} 
renewcommandthead{smallbfseries}
newcolumntype{Y}{>{raggedrightarraybackslash}X}
newcommandmcc[1]{multicolumn{1}{c}{#1}}

begin{document}

begin{table}[ht]
small
renewcommand{tabularxcolumn}[1]{m{#1}}
setlengthtabcolsep{4pt}
    begin{tabularx}{textwidth}{@{} >{smallbfserieshsize=1.24hsize}Y
                                               *{6}{>{hsize=0.96hsize}Y} @{}}
        toprule
Key figures
    &   multicolumn{2}{c}{thead{Toluene}}
            &   multicolumn{2}{c}{thead{Nicotinamide}}
                    &   multicolumn{2}{c}{thead{Adenine}}                 
    cmidrule(l){2-3}
    cmidrule(l){4-5}
    cmidrule(l){6-7}
Retention time
        & 1st run (28.09.2020) & 2nd run (01.10.2020) & 1st run (28.09.2020) & 2nd run (01.10.2020) & 1st run (28.09.2020) & 2nd run (01.10.2020) 
 %    & mcc{1}   & mcc{2}   & mcc{3}   & mcc{4}   & mcc{5}   & mcc{6}   
    midrule
Peak area
    & text      & text text & text text & text text & text text & text text 
Theoretical plates (USP)
    & text      & text text & text text & text text & text text & text text 
Asymmetry
    & text      & text text & text text & text text & text text & text text 
Resolution
    & text      & text text & text text & text text & text text & text text 
    bottomrule
    end{tabularx}
    caption{Computed Descriptors}
end{table}

end{document}

leandriis · Answer

I sugest the following variant, similar to Mico's answer,  in which I placed the repeated dates in a multicolumn below the table. Depending on the actual contents of the cells, this could help save some space and could avoid linebreaks in the first column.

documentclass[a4paper, 11pt]{article}
usepackage[left=3cm,top=3cm,right=3cm]{geometry}

usepackage{caption} 
usepackage{tabularx} 
usepackage{booktabs}

begin{document}
begin{table}[ht]
caption{Computed Descriptors}
label{key}
    begin{tabularx}{textwidth}{Xcccccc}
        toprule
        Key figures 
          & multicolumn{2}{c}{Toluene} 
            & multicolumn{2}{c}{Nicotinamide} 
              & multicolumn{2}{c}{Adenine}
        cmidrule(r){2-3} cmidrule(lr){4-5} cmidrule(l){6-7}
          & 1st run  & 2nd run  & 1st run  & 2nd run  & 1st run  & 2nd run  
        midrule
        Retention time & 1&2&3&4&5&5
        Peak area   
        Theoretical plates (USP)  
        Assymetry 
        Resolution 
        bottomrule
        multicolumn{7}{l}{small 1st run: 28.09.2020, 2nd run: 01.10.2020}
    end{tabularx}

end{table}

end{document}

Expansion of box in tabularx

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