The ethyl tetraester of ranelic acid
Wei, Hong-Tao; Ji, Min; Acta Crystallographica Section E 63 (2007) o1341–o1343; doi:10.1107/S1600536807006654

data_2212449
_publ_section_title
;
 The ethyl tetraester of ranelic acid
;
_journal_coeditor_code           BH2078
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1341
_journal_page_last               o1343
_journal_paper_doi               10.1107/S1600536807006654
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H26 N2 O8 S'
_chemical_formula_moiety         'C20 H26 N2 O8 S'
_chemical_formula_sum            'C20 H26 N2 O8 S'
_chemical_formula_weight         454.49
_chemical_melting_point          .376E-305
_chemical_name_common            'ranelic acid tetraethyl ester'
_chemical_name_systematic
;
5-[bis(ethoxycarbonylmethyl)amino]-4-cyano-2-ethoxycarbonyl-
3-thiophenepropionate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                99.428(6)
_cell_angle_beta                 99.354(8)
_cell_angle_gamma                95.424(6)
_cell_formula_units_Z            2
_cell_length_a                   8.725(3)
_cell_length_b                   11.422(4)
_cell_length_c                   11.475(4)
_cell_measurement_reflns_used    4485
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     1104.5(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1998)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10705
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0372P)^2^+0.4372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                3635
_reflns_number_total             3997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2078.cif
_cod_data_source_block           I
_cod_original_cell_volume        1104.5(6)
_cod_database_code               2212449
_cod_database_fobs_code          2212449