2,5-Bis{[(–)-(<i>S</i>)-1-(4-methylphenyl)ethyl]iminomethyl}thiophene
Bernès, Sylvain; Hernández-Téllez, Guadalupe; Sharma, Manju; Portillo-Moreno, Oscar; Gutiérrez, René; Acta Crystallographica Section E 69 (2013) o1428–; doi:10.1107/S1600536813021685

data_2238535
_publ_section_title
;
 2,5-Bis{[(--)-(<i>S</i>)-1-(4-methylphenyl)ethyl]iminomethyl}thiophene
;
_journal_coeditor_code           NC2315
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1428
_journal_paper_doi               10.1107/S1600536813021685
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H26 N2 S'
_chemical_formula_moiety         'C24 H26 N2 S'
_chemical_formula_sum            'C24 H26 N2 S'
_chemical_formula_weight         374.53
_chemical_melting_point          423
_chemical_name_systematic
;
2,5-Bis{[(-)-(<i>S</i>)-1-(4-methylphenyl)ethyl]iminomethyl}thiophene
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.278(3)
_cell_length_b                   7.900(3)
_cell_length_c                   21.500(7)
_cell_measurement_pressure       101(2)
_cell_measurement_reflns_used    71
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.30
_cell_measurement_theta_min      4.19
_cell_volume                     1066.3(7)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3046
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.894
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.263
_refine_ls_abs_structure_details
;
Flack x determined using 412 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.08(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0559P)^2^+0.7600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                1352
_reflns_number_total             1767
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2315.cif
_cod_data_source_block           I
_cod_original_cell_volume        1066.4(7)
_cod_database_code               2238535
_cod_database_fobs_code          2238535
_shelxl_version_number           2.013