<i>N</i>-Ethyl-2-[1-(2-hydroxy-6-methoxyphenyl)ethylidene]hydrazinecarbothioamide
Anderson, Brian J.; Kennedy, Christopher J.; Jasinski, Jerry P.; Acta Crystallographica Section E 68 (2012) o2982–; doi:10.1107/S1600536812039323

data_2236163
_publ_section_title
;
 <i>N</i>-Ethyl-2-[1-(2-hydroxy-6-methoxyphenyl)ethylidene]hydrazinecarbothioamide
;
_journal_coeditor_code           CV5339
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2982
_journal_paper_doi               10.1107/S1600536812039323
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H17 N3 O2 S'
_chemical_formula_moiety         'C12 H17 N3 O2 S'
_chemical_formula_sum            'C12 H17 N3 O2 S'
_chemical_formula_weight         267.35
_chemical_name_systematic
;
<i>N</i>-Ethyl-2-[1-(2-hydroxy-6-
methoxyphenyl)ethylidene]hydrazinecarbothioamide
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 103.510(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.5681(6)
_cell_length_b                   8.0393(5)
_cell_length_c                   10.3808(8)
_cell_measurement_reflns_used    2153
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.2575
_cell_measurement_theta_min      3.2330
_cell_volume                     695.26(9)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_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      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Oxford Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7338
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.33
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Crysalis RED; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.212
_refine_ls_abs_structure_details 'Flack (1983), with 1510 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0636P)^2^+0.0627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                3287
_reflns_number_total             3987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5339.cif
_cod_data_source_block           I
_cod_original_cell_volume        695.26(8)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2236163
_cod_database_fobs_code          2236163