Dimethyl 3,3'-diphenyl-2,2'-[(<i>S</i>)-thiophene-2,5-diylbis(carbonylazanediyl)]dipropanoate tetrahydrofuran monosolvate
Xia, GuangMing; Liu, Jing; Li, Zhen; Ji, MuWei; Sun, GuoXin; Acta Crystallographica Section E 66 (2010) o2489–; doi:10.1107/S1600536810034410

data_2227168
_publ_section_title
;
 Dimethyl
 3,3'-diphenyl-2,2'-[(<i>S</i>)-thiophene-2,5-diylbis(carbonylazanediyl)]dipropanoate
 tetrahydrofuran monosolvate
;
_journal_coeditor_code           BH2306
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2489
_journal_paper_doi               10.1107/S1600536810034410
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H26 N2 O6 S, C4 H8 O'
_chemical_formula_moiety         'C26 H26 N2 O6 S, C4 H8 O'
_chemical_formula_sum            'C30 H34 N2 O7 S'
_chemical_formula_weight         566.65
_chemical_name_systematic
;
Dimethyl 3,3'-diphenyl-2,2'-[(<i>S</i>)-thiophene-2,5-
diylbis(carbonylazanediyl)]dipropanoate tetrahydrofuran monosolvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3041(3)
_cell_length_b                   12.1810(4)
_cell_length_c                   29.6787(11)
_cell_measurement_reflns_used    3062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8384
_cell_measurement_theta_min      2.9628
_cell_volume                     3002.07(18)
_computing_cell_refinement       'CrysAlis PRO CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Xcalibur (Eos) CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7782
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.205
_refine_ls_abs_structure_details 'Flack (1983), 1964 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                3167
_reflns_number_total             5081
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2306.cif
_cod_data_source_block           I
_cod_original_cell_volume        3002.06(17)
_cod_database_code               2227168
_cod_database_fobs_code          2227168