Crystal structure of (<i>E</i>)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]-<i>N</i>-ethylhydrazine-1-carbothioamide
de Oliveira, Adriano Bof; Lira de Farias, Renan; Näther, Christian; Jess, Inke; Acta Crystallographica Section E 71 (2015) o208–o209; doi:10.1107/S2056989015003837

data_2240466
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]-<i>N</i>-ethylhydrazine-1-carbothioamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o208
_journal_page_last               o209
_journal_paper_doi               10.1107/S2056989015003837
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H15 N3 O2 S'
_chemical_formula_moiety         'C12 H15 N3 O2 S'
_chemical_formula_sum            'C12 H15 N3 O2 S'
_chemical_formula_weight         265.33
_chemical_name_systematic
(<i>E</i>)-2-[1-(Benzo[<i>d</i>][1,3]dioxol-5-yl)ethylidene]-<i>N</i>-ethylhydrazine-1-carbothioamide
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                83.908(5)
_cell_angle_beta                 79.913(5)
_cell_angle_gamma                87.029(5)
_cell_formula_units_Z            2
_cell_length_a                   5.7207(3)
_cell_length_b                   10.6225(6)
_cell_length_c                   10.8103(6)
_cell_measurement_reflns_used    9389
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.92
_cell_volume                     642.74(6)
_computing_cell_refinement
;
<i>X-AREA</i> (Stoe & Cie, 2008)
;
_computing_data_collection
;
<i>X-AREA</i> (Stoe & Cie, 2008)
;
_computing_data_reduction
;
<i>X-RED32</i> (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 2006)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2013-2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9389
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         1.923
_exptl_absorpt_coefficient_mu    0.25
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.1118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                2288
_reflns_number_total             2811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5837sup1.cif
_cod_data_source_block           I
_cod_database_code               2240466
_cod_database_fobs_code          2240466
_shelx_hkl_checksum              99296
_shelx_res_checksum              13442
_shelxl_version_number           20.13