Benzyl <i>N</i>-[1-(furan-2-yl)ethylidene]hydrazinecarbodithioate
Khoo, Teng-Jin; Cowley, Andrew R.; Watkin, David J.; Crouse, Karen A.; Tarafder, M. T. H.; Acta Crystallographica Section E 61 (2005) o2441–o2443; doi:10.1107/S1600536805020969

data_2206340
_publ_section_title
;
 Benzyl <i>N</i>-[1-(furan-2-yl)ethylidene]hydrazinecarbodithioate
;
_journal_coeditor_code           BH6010
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2441
_journal_page_last               o2443
_journal_paper_doi               10.1107/S1600536805020969
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H14 N2 O1 S2'
_chemical_formula_moiety         'C14 H14 N2 O1 S2'
_chemical_formula_sum            'C14 H14 N2 O S2'
_chemical_formula_weight         290.41
_chemical_melting_point          406
_chemical_name_systematic
;
Benzyl N-[1-(furan-2-yl)ethylidene]hydrazinecarbodithioate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 109.0305(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.73470(10)
_cell_length_b                   32.6510(7)
_cell_length_c                   9.3959(2)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1373.15(5)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5121
_diffrn_reflns_theta_full        25.571
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         5.195
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000357
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial, with A~i~ coefficients 1.29, 0.798, 1.02
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0571
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                2036
_reflns_number_total             3055
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bh6010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H14 N2 O1 S2'
_cod_database_code               2206340
_cod_database_fobs_code          2206340