Crystal structures of (<i>E</i>)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]phenyl acetate and (<i>E</i>)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]phenyl benzoate
Viswanathan, Vijayan; Ananth, Mani Karthik; Narasimhan, S.; Velmurugan, Devadasan; Acta Crystallographica Section E 73 (2017) 20–23; doi:10.1107/S2056989016018983

data_2241976
_publ_section_title
;
 Crystal structures of
 (<i>E</i>)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]phenyl acetate and
 (<i>E</i>)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]phenyl benzoate
;
_journal_coeditor_code           SU5323
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              20
_journal_page_last               23
_journal_paper_doi               10.1107/S2056989016018983
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C16 H15 N3 O2 S'
_chemical_formula_moiety         'C16 H15 N3 O2 S'
_chemical_formula_sum            'C16 H15 N3 O2 S'
_chemical_formula_weight         313.37
_chemical_name_systematic
;
(<i>E</i>)-4-[1-(2-Carbamothioylhydrazinylidene)ethyl]phenyl benzoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                78.855(4)
_cell_angle_beta                 69.031(2)
_cell_angle_gamma                84.200(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8145(4)
_cell_length_b                   9.7538(5)
_cell_length_c                   10.9050(7)
_cell_measurement_reflns_used    3154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.529
_cell_measurement_theta_min      2.029
_cell_volume                     761.05(7)
_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) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11596
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.529
_diffrn_reflns_theta_min         2.029
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.294
_refine_ls_extinction_coef       0.080(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.1914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                2857
_reflns_number_total             3154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5323sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        761.05(8)
_cod_database_code               2241976
_cod_database_fobs_code          2241976
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.969
_shelx_hkl_checksum              6457
_shelx_res_checksum              21901