Ethyl 3-[2-(3,4-dimethoxybenzyl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]acrylate chloroform hemisolvate
Thenmozhi, M.; Kavitha, T.; Dhayalan, V.; Mohanakrishnan, A. K.; Ponnuswamy, M. N.; Acta Crystallographica Section E 67 (2011) o1460–o1461; doi:10.1107/S1600536811017740

data_2230233
_publ_section_title
;
 Ethyl
 3-[2-(3,4-dimethoxybenzyl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]acrylate
 chloroform hemisolvate
;
_journal_coeditor_code           BT5508
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1460
_journal_page_last               o1461
_journal_paper_doi               10.1107/S1600536811017740
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H27 N O6 S, 0.5C H Cl3'
_chemical_formula_moiety         'C28 H27 N O6 S, 0.5(C H Cl3)'
_chemical_formula_sum            'C28.5 H27.5 Cl1.5 N O6 S'
_chemical_formula_weight         565.25
_chemical_name_common
;
Ethyl
3-[2-(3,4-dimethoxybenzyl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]acrylate
chloroform hemisolvate
;
_chemical_name_systematic
;
Ethyl
3-[2-(3,4-dimethoxybenzyl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]prop-2-enoate
chloroform hemisolvate
;
_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           SHELXL-97
_cell_angle_alpha                70.602(2)
_cell_angle_beta                 69.6130(10)
_cell_angle_gamma                77.056(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2154(3)
_cell_length_b                   12.0504(4)
_cell_length_c                   12.6310(4)
_cell_measurement_reflns_used    10612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.36
_cell_measurement_theta_min      1.79
_cell_volume                     1364.39(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker Kappa APEXII area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38797
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.36
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.9130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         10612
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1059P)^2^+0.3616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                7709
_reflns_number_total             10612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5508.cif
_cod_data_source_block           I
_cod_original_cell_volume        1364.39(7)
_cod_original_formula_sum        'C28.5 H27.5 Cl1.5 N1 O6 S1'
_cod_database_code               2230233
_cod_database_fobs_code          2230233