Two conformational polymorphs of 4-methylhippuric acid
Guillén, Marilia; Mora, Asiloé J.; Belandria, Lusbely M.; Seijas, Luis E.; Ramírez, Jeans W.; Burgos, José L.; Rincón, Luis; Delgado, Gerzon E.; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620013773

data_2108732
_publ_section_title
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 Two conformational polymorphs of 4-methylhippuric acid
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_journal_coeditor_code           AW5049SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
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_journal_paper_doi               10.1107/S2052520620013773
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C10 H11 N O3'
_chemical_formula_moiety         'C10 H11 N O3'
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.20
_chemical_melting_point_gt       433
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_chemical_name_common            '4-Methylhippuric acid polymorph II'
_chemical_name_systematic        '2-[(4-Methylbenzoyl)amino]ethanoic 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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 94.364(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.590(3)
_cell_length_b                   8.670(3)
_cell_length_c                   23.811(7)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.392
_cell_measurement_theta_min      2.501
_cell_volume                     1974.0(11)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean CCD
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_number            46748
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.501
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.997
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plates'
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.309
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_refine_diff_density_max         0.215
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_refine_ls_extinction_coef       0.0079(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2018 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0438P)^2^+0.6696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2413
_reflns_number_total             4019
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {c26a842a-6fda-4f0f-a6c4-4faf18084701}
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes y
_cod_data_source_file            aw5049sup1.cif
_cod_data_source_block           4MHA-II
_cod_original_cell_volume        1974.1(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108732
_cod_database_fobs_code          2108732
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              8406
_shelx_hkl_checksum              8170
_publcif_funding_html
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