Orchestrated catalytic double rollover annulation: Rapid access to N-enriched cationic and neutral PAHs
Karak, Pirudhan; Dutta, Champak; Dutta, Tanoy; Koner, Apurba Lal; Choudhury, Joyanta; Chemical Communications  (2019) –; doi:10.1039/C9CC02710F

data_7123501
_publ_section_title
;
 Orchestrated catalytic double rollover annulation: Rapid access to
 N-enriched cationic and neutral PAHs
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02710F
_journal_year                    2019
_chemical_formula_sum            'C50 H34 Cl3 N5'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-08 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
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_cell_angle_beta                 79.747(4)
_cell_angle_gamma                77.163(4)
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_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.51
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
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_diffrn_ambient_temperature      130(2)
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1740
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42672
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.809
_diffrn_reflns_theta_min         2.222
_exptl_absorpt_coefficient_mu    0.276
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       'needle shape'
_exptl_crystal_F_000             840
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.2775
_refine_ls_R_factor_gt           0.1369
_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^)+(0.0906P)^2^+7.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2593
_refine_ls_wR_factor_ref         0.3156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4564
_reflns_number_total             10232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02710f2.cif
_cod_data_source_block           shelx_CCDC3
_cod_database_code               7123501
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              62072
_shelx_hkl_checksum              23708