Methyl 2-{2-[(<i>E</i>)-(2-hydroxy-3-methoxybenzylidene)amino]ethylamino}cyclopentene-1-carbodithioate
Menati, Saeid; Kakanejadi, Ali; Taeb, Abbas; Bruno, Giuseppe; Amiri Rudbari, Hadi; Acta Crystallographica Section E 67 (2011) o535–; doi:10.1107/S1600536811002972

data_2229250
_publ_section_title
;
 Methyl
 2-{2-[(<i>E</i>)-(2-hydroxy-3-methoxybenzylidene)amino]ethylamino}cyclopentene-1-carbodithioate
;
_journal_coeditor_code           SU2251
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o535
_journal_paper_doi               10.1107/S1600536811002972
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H22 N2 O2 S2'
_chemical_formula_moiety         'C17 H22 N2 O2 S2'
_chemical_formula_sum            'C17 H22 N2 O2 S2'
_chemical_formula_weight         350.49
_chemical_name_systematic
;
Methyl 2-{2-[(<i>E</i>)-(2-hydroxy-3-
methoxybenzylidene)amino]ethylamino}cyclopentene-1-carbodithioate
;
_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                108.0380(10)
_cell_angle_beta                 93.3490(10)
_cell_angle_gamma                100.2960(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7933(2)
_cell_length_b                   10.3486(2)
_cell_length_c                   11.9532(3)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.68
_cell_volume                     895.19(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0099
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34525
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0602P)^2^+0.1600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                4235
_reflns_number_total             4761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2251.cif
_cod_data_source_block           I
_cod_database_code               2229250
_cod_database_fobs_code          2229250