Crystal structures of four chiral imine-substituted thiophene derivatives
Hernández-Téllez, Guadalupe; Bernès, Sylvain; Mendoza, Angel; Ríos-Merino, Francisco Javier; Moreno, Gloria E.; Portillo, Oscar; Gutiérrez, René; Acta Crystallographica Section E 72 (2016) 350–354; doi:10.1107/S2056989016002516

data_2241560
_publ_section_title
;
 Crystal structures of four chiral imine-substituted thiophene derivatives
;
_journal_coeditor_code           SJ5495
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              350
_journal_page_last               354
_journal_paper_doi               10.1107/S2056989016002516
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C24 H26 N2 O2 S'
_chemical_formula_moiety         'C24 H26 N2 O2 S'
_chemical_formula_sum            'C24 H26 N2 O2 S'
_chemical_formula_weight         406.53
_chemical_melting_point          405
_chemical_name_systematic
;
2,5-Bis{[(<i>R</i>)-(-)-1-(4-methoxyphenyl)ethyl]iminomethyl}thiophene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.174(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.3917(13)
_cell_length_b                   5.9488(3)
_cell_length_c                   7.5623(4)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.2370
_cell_measurement_theta_min      2.9640
_cell_volume                     1133.34(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6341
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.056
_diffrn_reflns_theta_min         2.981
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.4462
_exptl_crystal_size_mid          0.3306
_exptl_crystal_size_min          0.1147
_refine_diff_density_max         0.106
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 708 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0393P)^2^+0.1801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                1892
_reflns_number_total             2221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5495sup1.cif
_cod_data_source_block           II
_cod_database_code               2241560
_cod_database_fobs_code          2241560
_shelx_hkl_checksum              93159
_shelx_res_checksum              6977