{2-Methylidene-3-[(phenylsulfanyl)methyl]but-3-en-1-ylsulfanyl}benzene: flip-flop disorder
Sathiyanarayanan, K.; George Fernand, A.; Dhanasekaran, V.; Rathore, R. S.; Acta Crystallographica Section E 63 (2007) o2504–o2505; doi:10.1107/S1600536807017680

data_2213497
_publ_section_title
;
 {2-Methylidene-3-[(phenylsulfanyl)methyl]but-3-en-1-ylsulfanyl}benzene:
 flip-flop disorder
;
_journal_coeditor_code           OM2119
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2504
_journal_page_last               o2505
_journal_paper_doi               10.1107/S1600536807017680
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H18 S2'
_chemical_formula_moiety         'C18 H18 S2'
_chemical_formula_sum            'C18 H18 S2'
_chemical_formula_weight         298.44
_chemical_melting_point          321
_chemical_name_systematic
;
{2-Methylidene-3-[(phenylsulfanyl)methyl]but-3-en-1-ylsulfanyl}benzene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2205(2)
_cell_length_b                   10.1243(3)
_cell_length_c                   18.6848(7)
_cell_measurement_reflns_used    2284
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      3.30
_cell_volume                     1555.08(8)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7493
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.9350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1481
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.7833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                1154
_reflns_number_total             1481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2119.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               2213497
_cod_database_fobs_code          2213497