2-[2-(Benzylsulfanyl)phenyl]-1,1,3,3-tetramethylguanidine
Neuba, Adam; Flörke, Ulrich; Henkel, Gerald; Acta Crystallographica Section E 67 (2011) o1202–o1203; doi:10.1107/S1600536811014577

data_2229935
_publ_section_title
;
 2-[2-(Benzylsulfanyl)phenyl]-1,1,3,3-tetramethylguanidine
;
_journal_coeditor_code           BT5518
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1202
_journal_page_last               o1203
_journal_paper_doi               10.1107/S1600536811014577
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H23 N3 S'
_chemical_formula_moiety         'C18 H23 N3 S'
_chemical_formula_sum            'C18 H23 N3 S'
_chemical_formula_weight         313.45
_chemical_name_systematic
;
2-[2-(Benzylsulfanyl)phenyl]-1,1,3,3-tetramethylguanidine
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.959(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.869(2)
_cell_length_b                   26.850(7)
_cell_length_c                   8.314(2)
_cell_measurement_reflns_used    842
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.66
_cell_volume                     1680.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and local programs
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14278
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0443P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2816
_reflns_number_total             3988
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5518.cif
_cod_data_source_block           I
_cod_original_cell_volume        1680.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229935
_cod_database_fobs_code          2229935