<i>rac</i>-Ethyl 3-(3-bromo-2-thienyl)-2-oxo-6-(4-propoxyphenyl)cyclohex-3-ene-1-carboxylate
Fischer, Andreas; Swamy, M. T.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 64 (2008) o2152–; doi:10.1107/S1600536808032650

data_2219916
_publ_section_title
;
 <i>rac</i>-Ethyl
 3-(3-bromo-2-thienyl)-2-oxo-6-(4-propoxyphenyl)cyclohex-3-ene-1-carboxylate
;
_journal_coeditor_code           KP2180
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2152
_journal_paper_doi               10.1107/S1600536808032650
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H23 Br O4 S'
_chemical_formula_moiety         'C22 H23 Br O4 S'
_chemical_formula_sum            'C22 H23 Br O4 S'
_chemical_formula_weight         463.395
_chemical_name_systematic
;
<i>rac</i>-Ethyl
3-(3-bromo-2-thienyl)-2-oxo-6-(4-propoxyphenyl)cyclohex-3-ene-1-carboxylate
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.66(2)
_cell_angle_beta                 94.61(2)
_cell_angle_gamma                90.16(2)
_cell_formula_units_Z            4
_cell_length_a                   8.809(3)
_cell_length_b                   11.878(2)
_cell_length_c                   20.178(7)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    299
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      5.7
_cell_volume                     2102.1(11)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'please specify'
_computing_publication_material  'please specify'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31851
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(program? reference?)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+5.8P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                4630
_reflns_number_total             7652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2180.cif
_cod_data_source_block           I
_cod_original_cell_volume        2102.2(11)
_cod_database_code               2219916
_cod_database_fobs_code          2219916