Pd-mediated construction of a cyclopentane ring fused with indoles
Bagineni Prasad; B. Yogi Sreenivas; G. Rama Krishna; Ravikumar Kapavarapu; Manojit Pal; Chem.Commun. 49 (2013) 6716–; doi:10.1039/c3cc42309c

data_7109529
_publ_section_title
;
 Pd-mediated construction of a cyclopentane ring fused with indoles
;
_journal_name_full               Chem.Commun.
_journal_page_first              6716
_journal_paper_doi               10.1039/c3cc42309c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C21 H18 N2 O2 S2'
_chemical_formula_weight         394.51
_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                95.156(6)
_cell_angle_beta                 100.052(8)
_cell_angle_gamma                96.941(7)
_cell_formula_units_Z            2
_cell_length_a                   8.814(5)
_cell_length_b                   10.078(6)
_cell_length_c                   10.987(6)
_cell_measurement_reflns_used    1194
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.37
_cell_volume                     947.8(9)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker 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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6911
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; BRUKER, 2008'
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.004(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0689
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2155
_reflns_number_gt                1925
_reflns_number_total             4456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42309c.txt
_cod_data_source_block           2_143_a
_cod_original_cell_volume        947.9(9)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7109529