Structural characterization of LASSBio-1289: a new vasoactive N-methyl-N-acylhydrazone derivative
Sato, Juliana Alves Pereira; Costa, Fanny Nascimento; da Rocha, Miguel Divino; Barreiro, Eliezer J.; Fraga, Carlos Alberto Manssour; Punzo, Francesco; Ferreira, Fabio Furlan; CrystEngComm 17 (2015) 165–; doi:10.1039/C4CE02011A

data_7218557
_publ_section_title
;
 Structural characterization of LASSBio-1289: a new vasoactive
 N-methyl-N-acylhydrazone derivative
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              165
_journal_paper_doi               10.1039/C4CE02011A
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        LASSBio
_chemical_formula_moiety         'C14 H12 N2 O3 S'
_chemical_formula_sum            'C14 H12 N2 O3 S'
_chemical_formula_weight         288.33
_chemical_melting_point          334
_chemical_name_common            LASSBio-1289
_chemical_name_systematic
(E)-N-methyl-N'-(thiophen-3-ylm-ethylene)benzo[d][1,3]dioxole-5-carbohydrazide
_space_group_IT_number           14
_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'
_cell_angle_alpha                90
_cell_angle_beta                 91.1131(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5118(3)
_cell_length_b                   12.1374(2)
_cell_length_c                   7.54977(11)
_cell_measurement_temperature    298(2)
_cell_volume                     1329.53(4)
_computing_cell_refinement       'Topas Academic v.5'
_computing_data_collection       'Win X-POW'
_computing_data_reduction        'Topas Academic v.5'
_computing_molecular_graphics    'Mercury 3.3.1'
_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           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_exptl_absorpt_coefficient_mu    2.2504
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Correction based on shape and thickness'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.44039
_exptl_crystal_description       powder
_exptl_crystal_F_000             600
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: petroleum ether'
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_meas_number_of_points        3780
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        40
_pd_proc_2theta_range_min        2
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr     '8 terms spherical harmonics'
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.0327
_pd_proc_ls_prof_wR_expected     0.0363
_pd_proc_ls_prof_wR_factor       0.0421
_pd_proc_number_of_points        3780
_pd_spec_mounting                '"Ultraphan" acetate foils'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.161
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     138
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.00620
_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        14.50918
_reflns_d_resolution_low         1.56094
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             368
_cod_data_source_file            c4ce02011a2.cif
_cod_data_source_block           LASSBio_1289
_cod_depositor_comments          'Adding full bibliography for 7218557.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7218557