(<i>E</i>)-2-[1-(1-Benzothiophen-2-yl)ethylidene]-<i>N</i>-phenylhydrazinecarboxamide
Kayed, Safa'a Faris; Farina, Yang; Simpson, Jim; Baba, Ibrahim; Acta Crystallographica Section E 67 (2011) o2687–o2688; doi:10.1107/S1600536811037457

data_2232069
_publ_section_title
;
 (<i>E</i>)-2-[1-(1-Benzothiophen-2-yl)ethylidene]-<i>N</i>-phenylhydrazinecarboxamide
;
_journal_coeditor_code           TK2786
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2687
_journal_page_last               o2688
_journal_paper_doi               10.1107/S1600536811037457
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H15 N3 O S'
_chemical_formula_moiety         'C17 H15 N3 O S'
_chemical_formula_sum            'C17 H15 N3 O S'
_chemical_formula_weight         309.38
_chemical_name_systematic
;(<i>E</i>)-2-[1-(1-Benzothiophen-2-yl)ethylidene]-
<i>N</i>-phenylhydrazinecarboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.961(3)
_cell_angle_beta                 98.153(3)
_cell_angle_gamma                107.778(2)
_cell_formula_units_Z            4
_cell_length_a                   9.8858(3)
_cell_length_b                   13.2737(5)
_cell_length_c                   13.6121(8)
_cell_measurement_reflns_used    3121
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.27
_cell_volume                     1480.02(13)
_computing_cell_refinement       'APEX2 (Bruker, 2009) and SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>, 2004),
PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and <i>TITAN2000</i> (Hunter & Simpson,
1999)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and <i>TITAN2000</i> (Hunter & Simpson,
1999)
;
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25263
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         8650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.0525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                5747
_reflns_number_total             8650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2786.cif
_cod_data_source_block           I
_cod_original_cell_volume        1480.02(11)
_cod_database_code               2232069
_cod_database_fobs_code          2232069