Crystal structure of (<i>E</i>)-<i>N</i>-phenyl-<i>N</i>'-[1-(thiophen-2-yl)ethylidene]formohydrazide
Dileep, C. S.; Raghavendra, K. R.; Lokanath, N. K.; Ajay Kumar, K.; Sridhar, M. A.; Acta Crystallographica Section E 70 (2014) o928–o929; doi:10.1107/S1600536814016511

data_2240725
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-<i>N</i>-phenyl-<i>N</i>'-[1-(thiophen-2-yl)ethylidene]formohydrazide
;
_journal_coeditor_code           IS5369
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o928
_journal_page_last               o929
_journal_paper_doi               10.1107/S1600536814016511
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C13 H12 N2 O S'
_chemical_formula_moiety         'C13 H12 N2 O S'
_chemical_formula_sum            'C13 H12 N2 O S'
_chemical_formula_weight         244.32
_chemical_name_systematic
(<i>E</i>)-<i>N</i>-Phenyl-<i>N</i>'-[1-(thiophen-2-yl)ethylidene]formohydrazide.
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4960(7)
_cell_length_b                   11.0177(13)
_cell_length_c                   20.249(2)
_cell_measurement_reflns_used    6298
_cell_measurement_temperature    296
_cell_measurement_theta_max      64.63
_cell_measurement_theta_min      4.37
_cell_volume                     1226.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.7
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6298
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.63
_diffrn_reflns_theta_max         64.63
_diffrn_reflns_theta_min         4.37
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.203
_refine_ls_abs_structure_details 'Flack (1983), 805 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0158(16)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0605P)^2^+0.0861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                1904
_reflns_number_total             2010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5369sup1.cif
_cod_data_source_block           I
_cod_database_code               2240725
_cod_database_fobs_code          2240725