Tandem Michael addition/imine isomerization/intramolecular [3+2] cycloaddition for the regiospecific synthesis of cyclohepta[b]pyrroles
Yu Zhang; Ling Pan; Xianxiu Xu; Hongmei Luo; Qun Liu; Chem.Commun. 50 (2014) 11039–; doi:10.1039/C4cc04665J

data_7115627
_publ_contact_author_address
;                                                                             
 Department of Chemistry, 
Northeast Normal University, 
Changchun 130024, P. R. China  
;
_publ_contact_author_email       panl948@nenu.edu.cn
_publ_contact_author_name        'Ling Pan'
_publ_contact_author_phone       +86-431-85099759
_publ_section_title
;
 Tandem Michael addition/imine isomerization/intramolecular [3+2]
 cycloaddition for the regiospecific synthesis of cyclohepta[b]pyrroles
;
_journal_name_full               Chem.Commun.
_journal_page_first              11039
_journal_paper_doi               10.1039/C4cc04665J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C49.5 H42 Cl4.5 N1.5 O6 S3'
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_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.735(5)
_cell_angle_beta                 93.826(5)
_cell_angle_gamma                107.061(5)
_cell_formula_units_Z            2
_cell_length_a                   10.069(5)
_cell_length_b                   13.141(5)
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_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.7
_cell_volume                     2109.4(14)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10697
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.136
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.588
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7324
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.588
_refine_ls_R_factor_all          0.1848
_refine_ls_R_factor_gt           0.1443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3967
_refine_ls_wR_factor_ref         0.4431
_reflns_number_gt                4772
_reflns_number_total             7324
_reflns_threshold_expression     >2\s(I)
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Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_formula_sum        'C49.50 H42 Cl4.50 N1.50 O6 S3'
_cod_database_code               7115627