(7<i>RS</i>,8<i>SR</i>)-Ethyl 6-(1,3-benzodioxol-5-yl)-3-(3-bromo-2-thienyl)-2-oxocyclohex-3-ene-1-carboxylate
Fischer, Andreas; Yathirajan, H. S.; Ashalatha, B. V.; Naranaya, B.; Sarojini, B. K.; Acta Crystallographica Section E 63 (2007) o3616–o3616; doi:10.1107/S1600536807035106

data_2214638
_publ_section_title
;(7<i>RS</i>,8<i>SR</i>)-Ethyl
 6-(1,3-benzodioxol-5-yl)-3-(3-bromo-2-thienyl)-2-oxocyclohex-3-ene-1-carboxylate
;
_journal_coeditor_code           FJ2022
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3616
_journal_page_last               o3616
_journal_paper_doi               10.1107/S1600536807035106
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H17 Br O5 S'
_chemical_formula_moiety         'C20 H17 Br O5 S'
_chemical_formula_sum            'C20 H17 Br O5 S'
_chemical_formula_weight         449.319
_chemical_name_systematic
;(7RS,8SR)-Ethyl
6-(1,3-benzodioxol-5-yl)-3-(3-bromo-2-thienyl)-2-oxocyclohex-3-ene-1-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.736(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3207(12)
_cell_length_b                   11.8106(9)
_cell_length_c                   9.3661(8)
_cell_measurement_reflns_used    123
_cell_measurement_temperature    299
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      4.7
_cell_volume                     1898.6(3)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17735
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0317P)^2^+2.7171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                2325
_reflns_number_total             3518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214638
_cod_database_fobs_code          2214638