Thionation reactions of 2-pyrrole carboxylates
Groves, Brandon R.; Smithen, Deborah A.; Cameron, T. Stanley; Thompson, Alison; RSC Adv. 6 (2016) 69691–; doi:10.1039/C6RA14809C

data_7226070
_publ_section_title
;
 Thionation reactions of 2-pyrrole carboxylates
;
_journal_issue                   74
_journal_name_full               'RSC Adv.'
_journal_page_first              69691
_journal_paper_doi               10.1039/C6RA14809C
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C10 H15 N O S '
_chemical_formula_sum            'C10 H15 N O S'
_chemical_formula_weight         197.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2016-02-24 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.094(9)
_cell_angle_beta                 93.3290(16)
_cell_angle_gamma                112.892(9)
_cell_formula_units_Z            2
_cell_length_a                   7.215(2)
_cell_length_b                   8.581(3)
_cell_length_c                   9.903(2)
_cell_measurement_reflns_used    3711
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      3.5
_cell_volume                     542.8(3)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12478
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         35.83
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
     Higashi, T. (1995). Program for Absorption Correction.
     Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             212.00
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1047
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
     Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
     10910.4000    15135.5000    4398.5800
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0404
_reflns_number_gt                1047
_reflns_number_total             2856
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra14809c2.cif
_cod_data_source_block           '__debnn2'
_cod_original_formula_sum        'C10 H15 N O S '
_cod_database_code               7226070