A highly efficient one-pot synthesis of indenopyridine-fused spirocyclic systems
Imani Shakibaei, Ghazaleh; Bazgir, Ayoob; RSC Adv.  (2016) –; doi:10.1039/C6RA00869K

data_7224273
_publ_section_title
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 A highly efficient one-pot synthesis of indenopyridine-fused spirocyclic
 systems
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA00869K
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C23 H10 N5 O2, C6 H16 N'
_chemical_formula_sum            'C29 H26 N6 O2'
_chemical_formula_weight         490.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             'Sep 02 17:27:34 2013'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
2015-11-18 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                80.45(4)
_cell_angle_beta                 81.87(4)
_cell_angle_gamma                89.64(4)
_cell_formula_units_Z            2
_cell_length_a                   8.898(4)
_cell_length_b                   11.774(6)
_cell_length_c                   12.676(7)
_cell_measurement_reflns_used    14702
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.32
_cell_measurement_theta_min      2.20
_cell_volume                     1296.2(12)
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1494
_diffrn_reflns_av_sigmaI/netI    0.1295
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14702
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        29.32
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6944
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.2332
_refine_ls_R_factor_gt           0.1464
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+3.2896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3138
_refine_ls_wR_factor_ref         0.3672
_reflns_number_gt                3650
_reflns_number_total             6944
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6ra00869k2.cif
_cod_data_source_block           global
_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 4268 2015-11-12 08:31:59Z antanas 
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_cod_database_code               7224273