2-{1-[(6R,S)-3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamide
Melo, Ana Paula Lopes de; Flores, Alex Fabiani Claro; Bresolin, Leandro; Tirloni, Bárbara; Oliveira, Adriano Bof de; IUCrData 8 (2023) x231020–; doi:10.1107/S2414314623010209

data_1570478
_publ_section_title
;
 2-{1-[(6R,S)-3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamide
;
_journal_coeditor_code           BT4144
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x231020
_journal_paper_doi               10.1107/S2414314623010209
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C20 H31 N3 S'
_chemical_formula_moiety         'C20 H31 N3 S'
_chemical_formula_sum            'C20 H31 N3 S'
_chemical_formula_weight         345.54
_chemical_name_common            'Fixolide 4-methylthiosemicarbazone'
_chemical_name_systematic
2-{1-[(6<i>R</i>,<i>S</i>)-3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-<i>N</i>-methylhydrazinecarboamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.907(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.867(3)
_cell_length_b                   11.790(4)
_cell_length_c                   27.983(9)
_cell_measurement_reflns_used    9284
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.26
_cell_volume                     1928.5(13)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006), CrystalExplorer (Wolff <i>et al.</i>,
2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and
enCIFer (Allen <i>et al.</i>,
2004)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 Venture Photon 100 area detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            31284
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         2.262
_diffrn_source                   'microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0785
_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^)+(0.0692P)^2^+4.1581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                3250
_reflns_number_total             4822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4144.cif
_cod_data_source_block           I
_cod_original_cell_volume        1928.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570478
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              98573
_shelx_res_checksum              60057