Environmentally Safe Condition for the Synthesis of Aryl and Alkyl Sulfonyl Hydrazones via One-Pot Reaction
Cunha, Micael R.; Tavares, Maurício T.; Carvalho, Camila F.; Silva, Nuno A. T.; Souza, Alfredo D. F.; Pereira, Gustavo J. V.; Ferreira, Fábio F.; Parise-Filho, Roberto; ACS Sustainable Chemistry & Engineering 4 (2016) 1899–; doi:10.1021/acssuschemeng.6b00193

data_4517003
_publ_section_title
;
 Environmentally Safe Condition for the Synthesis of Aryl and Alkyl
 Sulfonyl Hydrazones via One-Pot Reaction
;
_journal_issue                   4
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              1899
_journal_paper_doi               10.1021/acssuschemeng.6b00193
_journal_volume                  4
_journal_year                    2016
_chemical_compound_source        LAPESSB
_chemical_formula_moiety         'C14 H14 N2 O3 S'
_chemical_formula_sum            'C14 H14 N2 O3 S'
_chemical_formula_weight         290.33
_chemical_melting_point          334
_chemical_name_common            Crystal_OP18
_chemical_name_systematic
N'[(1E)-(4-methoxyphenyl)methylidene]benzenesulfonohydrazide
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'TOPAS ACADEMIC 5 + PLATON'
_audit_update_record
;
2016-01-15 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 115.252(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5414(3)
_cell_length_b                   12.2880(6)
_cell_length_c                   10.9161(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1400.19(10)
_computing_cell_refinement       'Topas Academic v.5'
_computing_data_collection       'Win X-POW'
_computing_data_reduction        'Topas Academic v.5'
_computing_molecular_graphics    'Mercury 3.6'
_computing_publication_material  'TOPAS ACADEMIC 5'
_computing_structure_refinement  'TOPAS ACADEMIC 5'
_computing_structure_solution    'ab initio algorithm'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe STADI-P powder diffractometer'
_diffrn_radiation_monochromator  'curved Ge(111) monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.709260
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Correction based on shape and thickness'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.3773
_exptl_crystal_description       powder
_exptl_crystal_F_000             608
_exptl_crystal_recrystallization_method
'ethanol, methanol, tetrahydrofuran, butanol, and glacial acetic acid'
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_meas_number_of_points        3276
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        50.7
_pd_proc_2theta_range_min        1.6
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr     '4 terms spherical harmonics'
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.0388
_pd_proc_ls_prof_wR_expected     0.0321
_pd_proc_ls_prof_wR_factor       0.05525
_pd_proc_number_of_points        3276
_pd_spec_mounting                '"Ultraphan" acetate foils'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.637
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.0295
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        10.43851
_reflns_d_resolution_low         0.82059
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_total             2643
_publcif_datablock.id            {5d70e1c0-3555-4ce6-8cb1-b5763d251706}
_cod_data_source_file            sc6b00193_si_002.cif
_cod_data_source_block           Crystal_OP18
_cod_original_cell_volume        1400.19(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517003