2,4-Dimethyl-1,3-thiazole-5-carboxylic acid: an X-ray structural study at 100K and Hirshfeld surface analysis
Hazra, Dipak K.; Mukherjee, Monika; Helliwell, Madeleine; Mukherjee, Alok K.; Acta Crystallographica Section C 68 (2012) o452–o455; doi:10.1107/S010827011204142X

data_2018597
_publ_section_title
;
 2,4-Dimethyl-1,3-thiazole-5-carboxylic acid: an X-ray structural study at
 100K and Hirshfeld surface analysis
;
_journal_coeditor_code           CU3014
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o452
_journal_page_last               o455
_journal_paper_doi               10.1107/S010827011204142X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H7 N O2 S'
_chemical_formula_moiety         'C6 H7 N O2 S'
_chemical_formula_sum            'C6 H7 N O2 S'
_chemical_formula_weight         157.19
_chemical_name_systematic
;
2,4-Dimethyl-1,3-thiazole-5-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.037(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8120(3)
_cell_length_b                   14.3729(7)
_cell_length_c                   9.9178(5)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.87
_cell_measurement_theta_min      3.51
_cell_volume                     684.24(6)
_computing_cell_refinement       'SAINT and XPREP (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and
Mercury (Macrae  <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0092
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2299
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.7939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.1582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2237
_reflns_number_total             2299
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3014.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2018597
_cod_database_fobs_code          2018597