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_7226069
_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         'C15 H16 N O P S3 '
_chemical_formula_sum            'C15 H16 N O P S3'
_chemical_formula_weight         353.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2016-02-24 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.168(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.4515(15)
_cell_length_b                   11.579(2)
_cell_length_c                   19.631(3)
_cell_measurement_reflns_used    6925
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      3.1
_cell_volume                     1680.5(5)
_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 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21248
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         32.03
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
     Higashi, T. (1995). Program for Absorption Correction.
     Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736.00
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2132
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
     6.1377    -0.4721    4.3448
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0357
_reflns_number_gt                2132
_reflns_number_total             3256
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra14809c2.cif
_cod_data_source_block           '__debn3'
_cod_original_formula_sum        'C15 H16 N O P S3 '
_cod_database_code               7226069