Experimental and theoretical charge-density analysis of hippuric acid: insight into its binding with human serum albumin
Hasil, Asma; Mehmood, Arshad; Ahmed, Maqsood; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619007911

data_2108460
_publ_section_title
;
 Experimental and theoretical charge-density analysis of hippuric acid:
 insight into its binding with human serum albumin
;
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_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619007911
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C9 H9 N O3'
_chemical_formula_sum            'C9 H9 N O3'
_chemical_formula_weight         179.165
_chemical_name_common            'Hippuric Acid'
_chemical_name_systematic        'Benzoylaminoethanoic acid'
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'Bruker D8 Venture with PHOTON II Detector (Bruker, 2016)'
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_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADAB, Bruker, 2016'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
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;
Flack x determined using 4564 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack
and Wagner, Acta Cryst. B69 (2013) 249-259)
;
_refine_ls_abs_structure_Flack   -0.05(11)
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_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w =1/[\s^2^(Fo^2^)+(0.057P)^2^+0.0088P] where P=(Fo^2^+2Fc^2^)/'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
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_cod_original_cell_volume        834.88(6)
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_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.981