Crystal structure of 2-[(<i>E</i>)-4-benzyloxy-2-hydroxybenzylidene]-<i>N</i>-cyclohexylhydrazinecarbothioamide acetonitrile hemisolvate
Sajitha, N. R.; Sithambaresan, M.; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 70 (2014) o987–o988; doi:10.1107/S1600536814017905

data_2239881
_publ_section_title
;
 Crystal structure of
 2-[(<i>E</i>)-4-benzyloxy-2-hydroxybenzylidene]-<i>N</i>-cyclohexylhydrazinecarbothioamide
 acetonitrile hemisolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o987
_journal_page_last               o988
_journal_paper_doi               10.1107/S1600536814017905
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C21 H25 N3 O2 S, C2 H3 N'
_chemical_formula_moiety         '2(C21 H25 N3 O2 S), C2 H3 N'
_chemical_formula_sum            'C22 H26.5 N3.5 O2 S'
_chemical_formula_weight         404.03
_chemical_name_systematic
'2-[(<i>E</i>)-4-Benzyloxy-2-hydroxybenzylidene]-<i>N</i>-cyclohexylhydrazinecarbothioamide acetonitrile hemisolvate'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.241(2)
_cell_angle_beta                 92.120(2)
_cell_angle_gamma                118.901(2)
_cell_formula_units_Z            4
_cell_length_a                   10.5345(4)
_cell_length_b                   10.8341(4)
_cell_length_c                   21.8169(10)
_cell_measurement_reflns_used    6744
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.073
_cell_measurement_theta_min      2.177
_cell_volume                     2148.72(16)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2010)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15933
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_correction_T_min  0.9180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.250
_refine_ls_extinction_coef       0.0036(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9260
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0652P)^2^+0.7212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                6918
_reflns_number_total             9260
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bv2235sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2148.72(15)
_cod_database_code               2239881
_cod_database_fobs_code          2239881