Regioselective switching approach for the synthesis of α and δ carboline derivatives.
Yang, Tang-Hao; Kuo, Chun-Wei; Kavala, Veerababurao; Konala, Ashok; Huang, Chia-Yu; Yao, Ching-Fa; Chemical communications (Cambridge, England) 53 (2017) 1676–1679; doi:10.1039/c6cc09468f

data_7119408
_publ_section_title
;
 Regioselective switching approach for the synthesis of \a and \d
 carboline derivatives.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1676
_journal_page_last               1679
_journal_paper_doi               10.1039/c6cc09468f
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C25 H20 N2 O2'
_chemical_formula_sum            'C25 H20 N2 O2'
_chemical_formula_weight         380.43
_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_block_doi                 10.5517/ccdc.csd.cc1mw7xn
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-06 deposited with the CCDC.
2017-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                66.416(5)
_cell_angle_beta                 86.395(5)
_cell_angle_gamma                89.790(5)
_cell_formula_units_Z            4
_cell_length_a                   8.2571(7)
_cell_length_b                   16.8590(15)
_cell_length_c                   17.1654(15)
_cell_measurement_reflns_used    6484
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.71
_cell_volume                     2185.0(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX2'
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19218
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0921
_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^)+(0.1650P)^2^+1.4896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.2855
_reflns_number_gt                5294
_reflns_number_total             7965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc09468f2.cif
_cod_data_source_block           ch18179
_cod_depositor_comments
'Adding full bibliography for 7119406--7119408.cif.'
_cod_database_code               7119408