Crystal structure of (<i>E</i>)-4-{1-[2-(carbamothioyl)hydrazin-1-ylidene]ethyl}phenyl 4-methylbenzoate
Mani, Karthik Ananth; Viswanathan, Vijayan; Narasimhan, S.; Velmurugan, Devadasan; Acta Crystallographica Section E 71 (2015) o43–o44; doi:10.1107/S2056989014026942

data_2240268
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-4-{1-[2-(carbamothioyl)hydrazin-1-ylidene]ethyl}phenyl
 4-methylbenzoate
;
_journal_coeditor_code           HB7334
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o43
_journal_page_last               o44
_journal_paper_doi               10.1107/S2056989014026942
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H17 N3 O2 S'
_chemical_formula_moiety         'C17 H17 N3 O2 S'
_chemical_formula_sum            'C17 H17 N3 O2 S'
_chemical_formula_weight         327.40
_chemical_name_systematic
;
(<i>E</i>)-4-{1-[2-(Carbamothioyl)hydrazin-1-ylidene]ethyl}phenyl
4-methylbenzoate
;
_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                99.801(5)
_cell_angle_beta                 96.040(5)
_cell_angle_gamma                98.533(5)
_cell_formula_units_Z            4
_cell_length_a                   8.068(5)
_cell_length_b                   14.037(5)
_cell_length_c                   15.221(5)
_cell_measurement_reflns_used    6809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      1.37
_cell_volume                     1664.7(13)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25169
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.428
_refine_ls_extinction_coef       0.0180(14)
_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   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.6388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                5402
_reflns_number_total             6809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7334sup1.cif
_cod_data_source_block           I
_cod_database_code               2240268
_cod_database_fobs_code          2240268