Precursor directed regioselective synthesis of partially reduced benzo[e]indene through oxidative cyclization and benzo[h]quinolines
Pratap, Ramendra; Singh, Surjeet; Panwar, Rahul; Yadav, Pratik; Althagafi, Ismail; Sahu, Satya Narayan; RSC Adv.  (2015) –; doi:10.1039/C4RA13612H

data_7219508
_publ_section_title
;
 Precursor directed regioselective synthesis of partially reduced
 benzo[e]indene through oxidative cyclization and benzo[h]quinolines
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA13612H
_journal_year                    2015
_chemical_formula_sum            'C27 H24 N4'
_chemical_formula_weight         404.50
_chemical_properties_physical    Heat-sensitive
_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
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.632(16)
_cell_angle_beta                 105.367(18)
_cell_angle_gamma                104.96(2)
_cell_formula_units_Z            2
_cell_length_a                   8.972(3)
_cell_length_b                   9.172(2)
_cell_length_c                   14.034(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1071.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_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  0.1185
_diffrn_reflns_av_sigmaI/netI    0.1824
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13571
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             428
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2752
_refine_ls_R_factor_gt           0.1020
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.3020
_reflns_number_gt                1673
_reflns_number_total             5060
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra13612h2.cif
_cod_data_source_block           ss-163g-
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1072.1(4)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7219508