Crystal structure of (<i>E</i>)-2-[1-(benzo[<i>d</i>][1,3]dioxol-5-yl)ethylidene]-<i>N</i>-methylhydrazine-1-carbothioamide
de Oliveira, Adriano Bof; Näther, Christian; Jess, Inke; de Farias, Renan Lira; Ribeiro, Iasmin Alves; Acta Crystallographica Section E 71 (2015) o35–o36; doi:10.1107/S2056989014026395

data_2240302
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-2-[1-(benzo[<i>d</i>][1,3]dioxol-5-yl)ethylidene]-<i>N</i>-methylhydrazine-1-carbothioamide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o35
_journal_page_last               o36
_journal_paper_doi               10.1107/S2056989014026395
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H13 N3 O2 S1'
_chemical_formula_moiety         'C11 H13 N3 O2 S1'
_chemical_formula_sum            'C11 H13 N3 O2 S'
_chemical_formula_weight         251.30
_chemical_name_systematic
(<i>E</i>)-2-[1-(Benzo[<i>d</i>][1,3]dioxol-5-yl)ethylidene]-<i>N</i>-methylhydrazine-1-carbothioamide
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.098(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7927(4)
_cell_length_b                   12.5979(6)
_cell_length_c                   10.9254(4)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.41
_cell_volume                     1162.75(9)
_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
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12631
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.205
_refine_ls_extinction_coef       0.012(3)
_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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.3583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2166
_reflns_number_total             2530
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5032sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H13 N3 O2 S1'
_cod_database_code               2240302
_cod_database_fobs_code          2240302