Synthesis of α, β and γ-Carbolines via Pd-mediated Csp2-H/N-H activation
Ray, Jayanta K.; Dhara, Shubhendu; Singha, Raju; Mandal, Haridas; Ahmed, Atiur; Ghosh, Munmun; Nuree, Yasin; RSC Adv.  (2014) –; doi:10.1039/C4RA08457H

data_7218085
_publ_section_title
;
 Synthesis of \a, \b and \g-Carbolines via Pd-mediated Csp2-H/N-H
 activation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA08457H
_journal_year                    2014
_chemical_formula_sum            'C18 H13 Br N2 O2 S'
_chemical_formula_weight         401.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.742(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.494(3)
_cell_length_b                   8.262(2)
_cell_length_c                   17.581(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1621.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18788
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.677
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.635
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.635
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0566
_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^)+(0.1166P)^2^+24.7760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                1780
_reflns_number_total             2845
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra08457h2.cif
_cod_data_source_block           1b_sd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1621.7(7)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7218085