A straightforward one-pot multicomponent synthesis of polysubstituted pyrroles
Xufeng Lin; Zhenjun Mao; Xixiang Dai; Ping Lu; Yanguang Wang; Chem.Commun. 47 (2011) 6620–; doi:10.1039/c1cc11363a

data_7106499
_publ_section_title
;
 A straightforward one-pot multicomponent synthesis of polysubstituted
 pyrroles
;
_journal_name_full               Chem.Commun.
_journal_page_first              6620
_journal_paper_doi               10.1039/c1cc11363a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C38 H27 N O2'
_chemical_formula_sum            'C38 H27 N O2'
_chemical_formula_weight         529.61
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.316(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5289(4)
_cell_length_b                   46.5485(11)
_cell_length_c                   10.4955(5)
_cell_measurement_reflns_used    9405
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.0178
_cell_measurement_theta_min      2.8460
_cell_volume                     5621.1(4)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            48239
_diffrn_reflns_theta_full        67.13
_diffrn_reflns_theta_max         67.13
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0611P)^2^+1.2113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                6761
_reflns_number_total             10013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11363a.txt
_cod_data_source_block           101116_mzj1029
_cod_original_cell_volume        5621.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7106499