Rapid one-pot synthesis of pyrrole-appended isocorroles.
Larsen, Simon; McCormick, Laura J.; Ghosh, Abhik; Organic & biomolecular chemistry 17 (2019) 3159–3166; doi:10.1039/c9ob00168a

data_7156722
_publ_section_title
;
 Rapid one-pot synthesis of pyrrole-appended isocorroles.
;
_journal_issue                   12
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3159
_journal_page_last               3166
_journal_paper_doi               10.1039/c9ob00168a
_journal_volume                  17
_journal_year                    2019
_chemical_formula_sum            'C45 H37 Cl2 N5 O3'
_chemical_formula_weight         766.69
_chemical_name_systematic
5,10,15-tris(4'-methoxyphenyl)-5-(2''-pyrrolyl)isocorrole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_H-M   'P -1'
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_audit_update_record
;
2018-06-05 deposited with the CCDC.    2019-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                85.618(2)
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_computing_cell_refinement       'SAINT V8.38A Bruker-AXS, Madison WI'
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_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
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_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.718
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.718
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_min         1.330
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    0.280
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS, Madison WI'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       lath
_exptl_crystal_F_000             800
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0814
_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^)+(0.0681P)^2^+5.0736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3895
_reflns_number_total             4811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob00168a2.cif
_cod_data_source_block           pMeO5pyisocorr_a
_cod_depositor_comments
'Adding full bibliography for 7156722--7156723.cif.'
_cod_database_code               7156722
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2014/6
_shelx_res_checksum              87813