Pd-mediated new synthesis of pyrroles: their evaluation as potential inhibitors of phosphodiesterase 4
G. Rajeshwar Reddy; T. Ram Reddy; Suju C. Joseph; K. Sateesh Reddy; L. Srinivasula Reddy; P. Mahesh Kumar; G. Rama Krishna; C. Malla Reddy; D. Rambabu; Ravikumar Kapavarapu; Chandana Lakshmi; Teja Meda; K. Krishna Priya; Kishore V. L. Parsa; Manojit Pal; Chem.Commun. 47 (2011) 7779–; doi:10.1039/c1cc12321a

data_7106603
_publ_section_title
;
 Pd-mediated new synthesis of pyrroles: their evaluation as potential
 inhibitors of phosphodiesterase 4
;
_journal_name_full               Chem.Commun.
_journal_page_first              7779
_journal_paper_doi               10.1039/c1cc12321a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C27 H22 F3 N O'
_chemical_formula_weight         433.46
_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                73.704(3)
_cell_angle_beta                 86.924(3)
_cell_angle_gamma                70.205(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7605(5)
_cell_length_b                   10.2660(8)
_cell_length_c                   14.6746(11)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.89
_cell_measurement_theta_min      2.79
_cell_volume                     1054.73(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD DUO'
_diffrn_measurement_method       '\ f and \ w scans'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16632
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Multiscan absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.0108
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.00236
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0393
_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^)+(0.1000P)^2^+0.5147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                4091
_reflns_number_total             4592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12321a.txt
_cod_data_source_block           cpsu4_010_1
_cod_original_cell_volume        1054.73(13)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7106603