5-Methyl-2-thiophenecarboxylic Acid
Rudiño-Piñera, E.; Panneerselvam, K.; Soriano-García, M.; Acta Crystallographica Section C 52 (1996) 675–677; doi:10.1107/S0108270195012467

data_2004629
_publ_section_title
;
 5-Methyl-2-thiophenecarboxylic Acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              675
_journal_page_last               677
_journal_paper_doi               10.1107/S0108270195012467
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H6 O2 S1'
_chemical_formula_sum            'C6 H6 O2 S'
_chemical_formula_weight         142.17
_chemical_name_systematic
;
 5-methyl-2-thiophene carboxylic-acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 93.30(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.079(1)
_cell_length_b                   13.925(3)
_cell_length_c                   9.450(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     667.2(2)
_computing_cell_refinement       'XSCANS (Siemens, 1992)'
_computing_data_collection       'P4 software'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1129
_diffrn_reflns_theta_max         62.97
_diffrn_reflns_theta_min         5.66
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.670
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.242
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment    'All H atoms were refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.350
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_obs          0.0388
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0578P)^2^ + 0.4489P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1628
_refine_ls_wR_factor_obs         0.1016
_reflns_number_observed          932
_reflns_number_total             1004
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1147.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H6 O2 S1'
_cod_database_code               2004629