Synthesis of (E)-3-styryl-2,5-dihydro-1H-pyrrole derivatives via Pd-catalyzed addition of indoles to hydroxy 1,6-enynes
Zhong, Mei-Jin; Zhu, Hai-Tao; Gao, Pin; Qiu, Yi-Feng; Liang, Yong-Min; RSC Advances 4 (2014) 8914–; doi:10.1039/c3ra47647b

data_7239475
_publ_section_title
;
 Synthesis of (E)-3-styryl-2,5-dihydro-1H-pyrrole derivatives via
 Pd-catalyzed addition of indoles to hydroxy 1,6-enynes
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              8914
_journal_paper_doi               10.1039/c3ra47647b
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C35 H32 N2 O2 S'
_chemical_formula_weight         544.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.077(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1191(6)
_cell_length_b                   9.9999(7)
_cell_length_c                   30.7760(14)
_cell_measurement_temperature    293(2)
_cell_volume                     3096.7(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14276
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.996
_exptl_absorpt_coefficient_mu    0.137
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             1152
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6095
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1880P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2845
_refine_ls_wR_factor_ref         0.3641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2503
_reflns_number_total             6095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ra47647b.txt
_cod_data_source_block           zhmj0718
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7239475
_shelxl_version_number           2013-2
_shelx_res_checksum              11670
_shelx_hkl_checksum              90033