Crystal structure of zymonic acid and a redetermination of its precursor, pyruvic acid
Heger, Dominik; Eugene, Alexis J.; Parkin, Sean R.; Guzman, Marcelo I.; Acta Crystallographica Section E 75 (2019) 858–862; doi:10.1107/S2056989019007072

data_2242954
_publ_section_title
;
 Crystal structure of zymonic acid and a redetermination of its precursor,
 pyruvic acid
;
_journal_coeditor_code           HB7818
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              858
_journal_page_last               862
_journal_paper_doi               10.1107/S2056989019007072
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C3 H4 O3'
_chemical_formula_moiety         'C3 H4 O3'
_chemical_formula_sum            'C3 H4 O3'
_chemical_formula_weight         88.06
_chemical_name_common
;
Pyruvic acid
;
_chemical_name_systematic
;
2-Oxopropanoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.0630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7486(3)
_cell_length_b                   5.1925(2)
_cell_length_c                   6.8302(2)
_cell_measurement_reflns_used    6955
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      34.29
_cell_measurement_theta_min      3.84
_cell_volume                     376.45(2)
_computing_cell_refinement
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>XP in SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXL</i> (Sheldrick, 2008) and <i>CIFFIX</i> (Parkin, 2013)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10479
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.455
_diffrn_reflns_theta_min         3.839
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       'well-facetted block'
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.1264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                1242
_reflns_number_total             1425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7818sup1.cif
_cod_data_source_block           pyruvic
_cod_database_code               2242954
_cod_database_fobs_code          2242954
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              85465
_shelx_res_checksum              71249